FMO DATABASE

FMODB ID: ML61Z

Calculation Name: 1IHC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IHC

Chain ID: A

ChEMBL ID:

UniProt ID: Q03555

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	169
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1687774.707606
FMO2-HF: Nuclear repulsion	1622575.06776
FMO2-HF: Total energy	-65199.639846
FMO2-MP2: Total energy	-65387.240891

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:13:HIS)

Summations of interaction energy for fragment #1(A:13:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-138.591	-130.912	5.812	-4.395	-9.096	-0.03

Interaction energy analysis for fragmet #1(A:13:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.926

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	15	ILE	0	0.051	0.034	3.735	-3.009	-1.204	-0.010	-0.740	-1.055	0.002
155	A	167	ASP	-1	-0.834	-0.920	2.411	-72.666	-70.398	2.587	-2.025	-2.829	-0.027
158	A	170	ARG	1	0.766	0.866	2.764	54.445	58.051	3.235	-1.630	-5.212	-0.005
4	A	16	ARG	1	0.842	0.926	6.375	30.354	30.354	0.000	0.000	0.000	0.000
5	A	17	VAL	0	0.017	0.001	8.796	0.720	0.720	0.000	0.000	0.000	0.000
6	A	18	GLY	0	0.031	0.020	12.218	0.621	0.621	0.000	0.000	0.000	0.000
7	A	19	VAL	0	-0.053	-0.029	15.705	0.110	0.110	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.009	-0.002	18.956	0.367	0.367	0.000	0.000	0.000	0.000
9	A	21	THR	0	-0.023	-0.039	22.003	0.004	0.004	0.000	0.000	0.000	0.000
10	A	22	VAL	0	-0.017	0.004	25.433	0.198	0.198	0.000	0.000	0.000	0.000
11	A	23	SER	0	0.019	-0.007	28.082	0.284	0.284	0.000	0.000	0.000	0.000
12	A	24	ASP	-1	-0.722	-0.845	31.425	-8.734	-8.734	0.000	0.000	0.000	0.000
13	A	25	SER	0	-0.066	-0.027	34.625	0.198	0.198	0.000	0.000	0.000	0.000
14	A	26	CYS	0	-0.052	-0.032	30.634	0.045	0.045	0.000	0.000	0.000	0.000
15	A	27	PHE	0	0.019	0.012	30.487	0.048	0.048	0.000	0.000	0.000	0.000
16	A	28	ARG	1	0.836	0.905	32.518	8.471	8.471	0.000	0.000	0.000	0.000
17	A	29	ASN	0	-0.048	-0.017	34.680	0.030	0.030	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.018	-0.011	35.812	0.214	0.214	0.000	0.000	0.000	0.000
19	A	31	ALA	0	-0.020	-0.006	34.876	0.151	0.151	0.000	0.000	0.000	0.000
20	A	32	GLU	-1	-0.837	-0.914	32.261	-9.372	-9.372	0.000	0.000	0.000	0.000
21	A	33	ASP	-1	-0.711	-0.814	25.844	-12.038	-12.038	0.000	0.000	0.000	0.000
22	A	34	ARG	1	0.886	0.923	27.274	9.138	9.138	0.000	0.000	0.000	0.000
23	A	35	SER	0	-0.055	-0.005	25.317	-0.338	-0.338	0.000	0.000	0.000	0.000
24	A	36	GLY	0	0.117	0.040	22.865	-0.493	-0.493	0.000	0.000	0.000	0.000
25	A	37	ILE	0	-0.052	-0.036	22.118	-0.717	-0.717	0.000	0.000	0.000	0.000
26	A	38	ASN	0	-0.005	-0.014	22.397	-0.339	-0.339	0.000	0.000	0.000	0.000
27	A	39	LEU	0	-0.009	0.001	19.486	-0.476	-0.476	0.000	0.000	0.000	0.000
28	A	40	LYS	1	0.871	0.949	17.915	13.119	13.119	0.000	0.000	0.000	0.000
29	A	41	ASP	-1	-0.938	-0.942	17.760	-15.156	-15.156	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.020	-0.011	17.785	-0.705	-0.705	0.000	0.000	0.000	0.000
31	A	43	VAL	0	-0.040	-0.019	13.476	-0.748	-0.748	0.000	0.000	0.000	0.000
32	A	44	GLN	0	-0.044	-0.027	12.807	-2.135	-2.135	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.797	-0.860	14.183	-17.718	-17.718	0.000	0.000	0.000	0.000
34	A	46	PRO	0	-0.002	-0.035	12.616	-1.001	-1.001	0.000	0.000	0.000	0.000
35	A	47	SER	0	-0.123	-0.067	13.154	-0.513	-0.513	0.000	0.000	0.000	0.000
36	A	48	LEU	0	-0.068	-0.018	14.894	0.417	0.417	0.000	0.000	0.000	0.000
37	A	49	LEU	0	-0.017	-0.026	9.603	-0.565	-0.565	0.000	0.000	0.000	0.000
38	A	50	GLY	0	-0.021	0.008	9.338	-2.614	-2.614	0.000	0.000	0.000	0.000
39	A	51	GLY	0	-0.023	-0.002	8.884	-3.150	-3.150	0.000	0.000	0.000	0.000
40	A	52	THR	0	-0.030	-0.037	8.871	2.413	2.413	0.000	0.000	0.000	0.000
41	A	53	ILE	0	-0.020	-0.005	11.469	0.031	0.031	0.000	0.000	0.000	0.000
42	A	54	SER	0	-0.031	-0.011	11.369	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	55	ALA	0	-0.007	0.004	13.677	0.722	0.722	0.000	0.000	0.000	0.000
44	A	56	TYR	0	-0.037	-0.067	16.913	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.851	0.932	20.198	11.908	11.908	0.000	0.000	0.000	0.000
46	A	58	ILE	0	-0.008	0.005	23.605	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	59	VAL	0	-0.009	-0.001	26.231	0.083	0.083	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.035	0.018	28.765	0.076	0.076	0.000	0.000	0.000	0.000
49	A	61	ASP	-1	-0.860	-0.931	30.922	-9.907	-9.907	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.860	-0.925	31.767	-8.351	-8.351	0.000	0.000	0.000	0.000
51	A	63	ILE	0	0.007	-0.007	30.727	-0.336	-0.336	0.000	0.000	0.000	0.000
52	A	64	GLU	-1	-0.802	-0.899	29.516	-10.212	-10.212	0.000	0.000	0.000	0.000
53	A	65	GLU	-1	-0.814	-0.894	28.198	-10.702	-10.702	0.000	0.000	0.000	0.000
54	A	66	ILE	0	-0.022	-0.002	25.493	-0.560	-0.560	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.800	0.878	24.756	9.617	9.617	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.937	-0.966	24.361	-11.510	-11.510	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.035	-0.038	21.833	-0.457	-0.457	0.000	0.000	0.000	0.000
58	A	70	LEU	0	-0.007	-0.008	20.072	-0.854	-0.854	0.000	0.000	0.000	0.000
59	A	71	ILE	0	0.014	0.018	19.516	-0.842	-0.842	0.000	0.000	0.000	0.000
60	A	72	ASP	-1	-0.782	-0.870	19.668	-15.486	-15.486	0.000	0.000	0.000	0.000
61	A	73	TRP	0	-0.050	-0.045	16.884	-1.157	-1.157	0.000	0.000	0.000	0.000
62	A	74	CYS	0	-0.060	-0.022	15.144	-1.379	-1.379	0.000	0.000	0.000	0.000
63	A	75	ASP	-1	-0.755	-0.863	15.038	-16.556	-16.556	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.842	-0.916	17.308	-15.245	-15.245	0.000	0.000	0.000	0.000
65	A	77	LYS	1	0.780	0.882	14.509	15.242	15.242	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.794	-0.869	10.892	-25.520	-25.520	0.000	0.000	0.000	0.000
67	A	79	LEU	0	-0.051	-0.018	10.014	-2.602	-2.602	0.000	0.000	0.000	0.000
68	A	80	ASN	0	0.011	0.018	6.467	-2.378	-2.378	0.000	0.000	0.000	0.000
69	A	81	LEU	0	0.008	0.008	9.515	0.889	0.889	0.000	0.000	0.000	0.000
70	A	82	ILE	0	0.014	0.008	12.514	0.164	0.164	0.000	0.000	0.000	0.000
71	A	83	LEU	0	-0.015	0.001	16.039	0.513	0.513	0.000	0.000	0.000	0.000
72	A	84	THR	0	0.041	0.017	18.516	0.262	0.262	0.000	0.000	0.000	0.000
73	A	85	THR	0	-0.027	-0.034	22.082	0.180	0.180	0.000	0.000	0.000	0.000
74	A	86	GLY	0	0.041	0.022	24.817	0.234	0.234	0.000	0.000	0.000	0.000
75	A	87	GLY	0	0.113	0.075	28.036	-0.273	-0.273	0.000	0.000	0.000	0.000
76	A	88	THR	0	-0.047	-0.037	26.692	0.073	0.073	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.013	0.010	30.133	0.021	0.021	0.000	0.000	0.000	0.000
78	A	90	PHE	0	0.015	-0.017	33.542	0.035	0.035	0.000	0.000	0.000	0.000
79	A	91	ALA	0	-0.031	0.007	36.655	0.257	0.257	0.000	0.000	0.000	0.000
80	A	92	PRO	0	-0.002	-0.025	37.372	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	93	ARG	1	0.802	0.885	36.077	8.603	8.603	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.851	-0.905	33.046	-9.556	-9.556	0.000	0.000	0.000	0.000
83	A	95	VAL	0	0.038	0.023	31.448	0.023	0.023	0.000	0.000	0.000	0.000
84	A	96	THR	0	-0.007	-0.015	25.756	-0.161	-0.161	0.000	0.000	0.000	0.000
85	A	97	PRO	0	-0.018	0.010	26.854	-0.411	-0.411	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.804	-0.884	27.841	-10.112	-10.112	0.000	0.000	0.000	0.000
87	A	99	ALA	0	0.055	0.023	27.169	-0.092	-0.092	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.016	-0.014	22.367	-0.533	-0.533	0.000	0.000	0.000	0.000
89	A	101	LYS	1	0.902	0.942	24.391	9.952	9.952	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.877	-0.917	26.879	-10.050	-10.050	0.000	0.000	0.000	0.000
91	A	103	VAL	0	-0.040	-0.007	21.938	-0.074	-0.074	0.000	0.000	0.000	0.000
92	A	104	ILE	0	-0.078	-0.016	20.417	-0.645	-0.645	0.000	0.000	0.000	0.000
93	A	105	GLU	-1	-0.790	-0.896	18.796	-15.003	-15.003	0.000	0.000	0.000	0.000
94	A	106	ARG	1	0.909	0.955	13.878	18.221	18.221	0.000	0.000	0.000	0.000
95	A	107	GLU	-1	-0.886	-0.935	20.534	-12.225	-12.225	0.000	0.000	0.000	0.000
96	A	108	ALA	0	-0.015	-0.015	18.515	-0.381	-0.381	0.000	0.000	0.000	0.000
97	A	109	PRO	0	0.066	0.030	20.428	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	110	GLY	0	-0.017	-0.011	21.742	0.298	0.298	0.000	0.000	0.000	0.000
99	A	111	MET	0	0.008	-0.003	14.722	0.058	0.058	0.000	0.000	0.000	0.000
100	A	112	ALA	0	0.062	0.028	20.882	0.178	0.178	0.000	0.000	0.000	0.000
101	A	113	LEU	0	0.002	0.001	24.213	0.396	0.396	0.000	0.000	0.000	0.000
102	A	114	ALA	0	0.016	0.010	22.122	0.374	0.374	0.000	0.000	0.000	0.000
103	A	115	MET	0	-0.012	0.004	22.122	0.188	0.188	0.000	0.000	0.000	0.000
104	A	116	LEU	0	-0.001	0.016	24.914	0.437	0.437	0.000	0.000	0.000	0.000
105	A	117	MET	0	-0.015	-0.015	27.532	0.332	0.332	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.026	0.016	27.069	0.309	0.309	0.000	0.000	0.000	0.000
107	A	119	SER	0	-0.039	-0.045	28.058	0.310	0.310	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.053	-0.032	30.149	0.347	0.347	0.000	0.000	0.000	0.000
109	A	121	ASN	0	-0.059	-0.010	31.054	0.372	0.372	0.000	0.000	0.000	0.000
110	A	122	VAL	0	-0.050	-0.009	30.548	0.178	0.178	0.000	0.000	0.000	0.000
111	A	123	THR	0	0.002	-0.018	33.524	0.370	0.370	0.000	0.000	0.000	0.000
112	A	124	PRO	0	0.065	0.041	35.368	-0.181	-0.181	0.000	0.000	0.000	0.000
113	A	125	LEU	0	0.007	-0.017	36.819	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	126	GLY	0	0.006	0.008	32.868	-0.136	-0.136	0.000	0.000	0.000	0.000
115	A	127	MET	0	-0.037	-0.018	32.789	-0.162	-0.162	0.000	0.000	0.000	0.000
116	A	128	LEU	0	-0.042	-0.015	35.215	0.112	0.112	0.000	0.000	0.000	0.000
117	A	129	SER	0	-0.038	-0.015	29.227	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.764	0.841	30.704	9.586	9.586	0.000	0.000	0.000	0.000
119	A	131	PRO	0	-0.032	-0.002	24.940	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.018	0.001	23.749	0.105	0.105	0.000	0.000	0.000	0.000
121	A	133	CYS	0	-0.066	-0.018	19.790	-0.346	-0.346	0.000	0.000	0.000	0.000
122	A	134	GLY	0	0.033	0.010	19.669	0.560	0.560	0.000	0.000	0.000	0.000
123	A	135	ILE	0	-0.025	-0.009	14.750	-0.692	-0.692	0.000	0.000	0.000	0.000
124	A	136	ARG	1	0.809	0.858	16.576	15.557	15.557	0.000	0.000	0.000	0.000
125	A	137	GLY	0	0.063	0.034	15.162	-0.880	-0.880	0.000	0.000	0.000	0.000
126	A	138	LYS	1	0.788	0.896	8.969	26.997	26.997	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.042	-0.039	10.637	-1.603	-1.603	0.000	0.000	0.000	0.000
128	A	140	LEU	0	-0.035	-0.014	12.749	1.569	1.569	0.000	0.000	0.000	0.000
129	A	141	ILE	0	0.013	-0.002	14.642	-0.227	-0.227	0.000	0.000	0.000	0.000
130	A	142	ILE	0	0.009	-0.012	16.689	0.516	0.516	0.000	0.000	0.000	0.000
131	A	143	ASN	0	-0.013	-0.006	19.463	0.582	0.582	0.000	0.000	0.000	0.000
132	A	144	LEU	0	0.030	0.003	20.018	0.152	0.152	0.000	0.000	0.000	0.000
133	A	145	PRO	0	0.008	0.006	24.201	0.332	0.332	0.000	0.000	0.000	0.000
134	A	146	GLY	0	0.082	0.029	26.942	-0.214	-0.214	0.000	0.000	0.000	0.000
135	A	147	SER	0	-0.027	-0.002	28.857	0.029	0.029	0.000	0.000	0.000	0.000
136	A	148	LYS	1	0.958	0.996	26.550	10.913	10.913	0.000	0.000	0.000	0.000
137	A	149	LYS	1	0.875	0.921	26.277	9.650	9.650	0.000	0.000	0.000	0.000
138	A	150	GLY	0	0.058	0.032	26.909	-0.224	-0.224	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.031	0.001	23.442	-0.352	-0.352	0.000	0.000	0.000	0.000
140	A	152	GLN	0	0.047	0.025	22.290	-0.404	-0.404	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.879	-0.922	22.300	-10.984	-10.984	0.000	0.000	0.000	0.000
142	A	154	CYS	0	-0.034	-0.020	23.326	-0.138	-0.138	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.058	0.018	14.765	-0.319	-0.319	0.000	0.000	0.000	0.000
144	A	156	GLN	0	0.011	-0.014	18.549	-0.604	-0.604	0.000	0.000	0.000	0.000
145	A	157	PHE	0	-0.052	-0.016	20.099	-0.142	-0.142	0.000	0.000	0.000	0.000
146	A	158	ILE	0	0.019	0.006	17.136	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	159	LEU	0	-0.015	0.008	13.471	-0.825	-0.825	0.000	0.000	0.000	0.000
148	A	160	PRO	0	-0.016	-0.022	14.060	-1.347	-1.347	0.000	0.000	0.000	0.000
149	A	161	ALA	0	0.004	0.006	13.570	-0.454	-0.454	0.000	0.000	0.000	0.000
150	A	162	LEU	0	-0.010	0.006	11.817	-0.998	-0.998	0.000	0.000	0.000	0.000
151	A	163	PRO	0	0.023	0.008	7.943	-1.636	-1.636	0.000	0.000	0.000	0.000
152	A	164	HIS	0	0.028	0.013	7.346	-3.628	-3.628	0.000	0.000	0.000	0.000
153	A	165	ALA	0	-0.008	-0.003	8.865	-0.991	-0.991	0.000	0.000	0.000	0.000
154	A	166	ILE	0	0.000	0.000	5.853	-0.168	-0.168	0.000	0.000	0.000	0.000
156	A	168	LEU	0	-0.055	-0.024	5.298	-1.128	-1.128	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.028	-0.009	7.879	2.422	2.422	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.912	-0.957	5.274	-38.494	-38.494	0.000	0.000	0.000	0.000
160	A	172	ALA	0	-0.059	-0.011	7.648	2.668	2.668	0.000	0.000	0.000	0.000
161	A	173	ILE	0	0.033	0.009	11.242	-0.894	-0.894	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.003	0.013	13.587	0.429	0.429	0.000	0.000	0.000	0.000
163	A	175	LYS	1	0.887	0.932	15.944	14.378	14.378	0.000	0.000	0.000	0.000
164	A	176	VAL	0	-0.024	-0.019	19.087	0.521	0.521	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.806	0.901	17.295	16.273	16.273	0.000	0.000	0.000	0.000
166	A	178	GLU	-1	-0.877	-0.938	17.841	-14.896	-14.896	0.000	0.000	0.000	0.000
167	A	179	VAL	0	-0.093	-0.054	19.544	0.538	0.538	0.000	0.000	0.000	0.000
168	A	180	HIS	0	-0.152	-0.077	22.434	0.698	0.698	0.000	0.000	0.000	0.000
169	A	181	ASP	-2	-1.879	-1.909	20.410	-25.717	-25.717	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:HIS)