FMO DATABASE

FMODB ID: 9L2V2

Calculation Name: 1IHB-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IHB

Chain ID: A

ChEMBL ID:

UniProt ID: P42773

Base Structure: X-ray

Registration Date: 2025-10-03

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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1428965.863748
FMO2-HF: Nuclear repulsion	1369707.38223
FMO2-HF: Total energy	-59258.481518
FMO2-MP2: Total energy	-59433.060474

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:5:TRP)

Summations of interaction energy for fragment #1(A:5:TRP)

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.
-89.861	-74.393	17.784	-13.528	-19.724	-0.122

Interaction energy analysis for fragmet #1(A:5:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.904

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	7	ASN	0	0.066	0.015	3.886	6.404	7.881	-0.007	-0.542	-0.928	0.001
4	A	8	GLU	-1	-0.831	-0.903	1.804	-111.401	-106.128	12.551	-9.858	-7.965	-0.122
5	A	9	LEU	0	0.022	0.014	3.745	7.996	8.676	0.001	-0.231	-0.451	0.000
6	A	10	ALA	0	0.038	0.012	5.371	5.916	5.995	-0.001	-0.003	-0.075	0.000
20	A	24	LEU	0	-0.058	-0.034	2.569	-4.477	-3.087	0.807	-0.443	-1.754	0.003
21	A	25	LEU	0	-0.046	-0.021	5.194	-1.735	-1.598	-0.001	-0.004	-0.132	0.000
23	A	27	ASN	0	-0.039	-0.002	2.941	-4.324	-0.126	2.596	-1.346	-5.447	0.000
24	A	28	ASN	0	0.013	0.005	4.265	2.201	2.571	-0.001	-0.026	-0.343	0.000
25	A	29	VAL	0	-0.051	-0.025	2.399	-8.177	-6.528	1.837	-1.026	-2.461	-0.004
26	A	30	ASN	0	0.051	0.022	4.134	5.307	5.522	0.002	-0.049	-0.168	0.000
7	A	11	SER	0	-0.037	-0.019	7.581	5.033	5.033	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.010	0.004	8.036	3.133	3.133	0.000	0.000	0.000	0.000
9	A	13	ALA	0	0.053	0.022	9.460	2.812	2.812	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.002	0.014	11.493	2.068	2.068	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.901	0.949	12.130	23.590	23.590	0.000	0.000	0.000	0.000
12	A	16	GLY	0	-0.011	-0.006	14.028	1.566	1.566	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.879	-0.932	11.824	-22.227	-22.227	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.064	0.011	11.723	-2.014	-2.014	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.913	-0.922	12.205	-19.652	-19.652	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.013	0.011	6.193	-5.176	-5.176	0.000	0.000	0.000	0.000
17	A	21	LEU	0	-0.009	-0.008	7.869	-3.155	-3.155	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.065	-0.069	8.200	-1.549	-1.549	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.018	0.011	7.272	0.766	0.766	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.005	0.014	7.397	2.668	2.668	0.000	0.000	0.000	0.000
27	A	31	VAL	0	0.025	0.006	5.745	-3.706	-3.706	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.035	-0.017	7.598	1.174	1.174	0.000	0.000	0.000	0.000
29	A	33	ALA	0	-0.047	-0.019	5.765	0.751	0.751	0.000	0.000	0.000	0.000
30	A	34	GLN	0	0.012	0.003	7.668	-0.199	-0.199	0.000	0.000	0.000	0.000
31	A	35	ASN	0	0.028	0.005	8.205	-1.978	-1.978	0.000	0.000	0.000	0.000
32	A	36	GLY	0	-0.020	-0.016	9.220	2.196	2.196	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.048	-0.019	10.923	1.527	1.527	0.000	0.000	0.000	0.000
34	A	38	GLY	0	-0.009	0.002	12.932	1.336	1.336	0.000	0.000	0.000	0.000
35	A	39	ARG	1	0.940	0.977	13.281	19.148	19.148	0.000	0.000	0.000	0.000
36	A	40	THR	0	0.050	0.029	10.450	-2.204	-2.204	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.005	-0.016	7.898	0.866	0.866	0.000	0.000	0.000	0.000
38	A	42	LEU	0	0.041	0.020	10.031	0.902	0.902	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.008	0.002	13.254	0.127	0.127	0.000	0.000	0.000	0.000
40	A	44	VAL	0	-0.091	-0.037	11.289	0.959	0.959	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.028	0.006	13.976	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.913	0.976	14.771	17.258	17.258	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.022	0.017	17.423	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	48	GLY	0	0.036	0.013	20.433	0.081	0.081	0.000	0.000	0.000	0.000
45	A	49	ASN	0	-0.078	-0.039	17.190	0.154	0.154	0.000	0.000	0.000	0.000
46	A	50	PRO	0	0.068	0.036	17.981	-0.911	-0.911	0.000	0.000	0.000	0.000
47	A	51	GLU	-1	-0.760	-0.880	16.865	-16.154	-16.154	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.034	-0.020	12.484	-0.840	-0.840	0.000	0.000	0.000	0.000
49	A	53	ALA	0	0.040	0.015	13.885	-1.077	-1.077	0.000	0.000	0.000	0.000
50	A	54	ARG	1	0.930	0.958	15.342	13.939	13.939	0.000	0.000	0.000	0.000
51	A	55	ARG	1	0.888	0.944	12.834	19.086	19.086	0.000	0.000	0.000	0.000
52	A	56	LEU	0	-0.017	-0.006	9.007	-1.642	-1.642	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.009	0.005	11.945	-0.442	-0.442	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.014	-0.009	14.864	0.235	0.235	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.777	0.883	7.128	27.452	27.452	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.027	0.020	11.518	-0.938	-0.938	0.000	0.000	0.000	0.000
57	A	61	ALA	0	-0.053	-0.019	11.571	-0.211	-0.211	0.000	0.000	0.000	0.000
58	A	62	ASN	0	0.045	0.009	13.009	1.443	1.443	0.000	0.000	0.000	0.000
59	A	63	PRO	0	0.015	0.008	16.098	-0.638	-0.638	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.817	-0.909	18.353	-12.845	-12.845	0.000	0.000	0.000	0.000
61	A	65	LEU	0	-0.090	-0.042	14.453	0.218	0.218	0.000	0.000	0.000	0.000
62	A	66	LYS	1	0.905	0.962	18.613	11.601	11.601	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.813	-0.914	19.530	-14.617	-14.617	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.906	0.940	20.618	13.151	13.151	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.053	-0.029	22.771	0.575	0.575	0.000	0.000	0.000	0.000
66	A	70	GLY	0	0.001	0.009	24.364	0.471	0.471	0.000	0.000	0.000	0.000
67	A	71	PHE	0	0.015	0.008	23.458	0.425	0.425	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.051	0.034	21.091	-0.671	-0.671	0.000	0.000	0.000	0.000
69	A	73	VAL	0	0.012	-0.001	17.064	0.341	0.341	0.000	0.000	0.000	0.000
70	A	74	ILE	0	0.045	0.017	20.490	0.203	0.203	0.000	0.000	0.000	0.000
71	A	75	HIS	0	0.026	0.011	23.712	0.016	0.016	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.867	-0.919	21.720	-13.251	-13.251	0.000	0.000	0.000	0.000
73	A	77	ALA	0	-0.036	-0.027	22.729	0.309	0.309	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.004	0.006	24.541	0.347	0.347	0.000	0.000	0.000	0.000
75	A	79	ARG	1	0.804	0.894	25.207	12.027	12.027	0.000	0.000	0.000	0.000
76	A	80	ALA	0	-0.025	-0.021	25.653	0.283	0.283	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.027	0.027	27.811	0.041	0.041	0.000	0.000	0.000	0.000
78	A	82	PHE	0	-0.033	-0.021	24.367	0.047	0.047	0.000	0.000	0.000	0.000
79	A	83	LEU	0	0.012	0.004	25.662	-0.351	-0.351	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.836	-0.916	24.770	-11.571	-11.571	0.000	0.000	0.000	0.000
81	A	85	THR	0	-0.070	-0.053	19.949	-0.549	-0.549	0.000	0.000	0.000	0.000
82	A	86	LEU	0	0.022	0.014	22.154	-0.355	-0.355	0.000	0.000	0.000	0.000
83	A	87	GLN	0	-0.019	-0.011	24.736	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	88	THR	0	-0.008	-0.006	20.054	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.013	-0.018	18.878	-0.412	-0.412	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.020	-0.006	21.494	0.037	0.037	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.950	-0.965	22.524	-12.470	-12.470	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.073	-0.049	19.108	-0.247	-0.247	0.000	0.000	0.000	0.000
89	A	93	GLN	0	-0.061	-0.036	21.025	-0.362	-0.362	0.000	0.000	0.000	0.000
90	A	94	ALA	0	0.016	0.016	21.813	0.043	0.043	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.849	-0.929	23.266	-10.090	-10.090	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.019	-0.022	26.319	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	97	ASN	0	-0.075	-0.047	28.924	0.291	0.291	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.024	0.026	23.898	0.105	0.105	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.859	-0.943	28.166	-9.182	-9.182	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.774	-0.889	28.043	-10.446	-10.446	0.000	0.000	0.000	0.000
97	A	101	ASN	0	-0.027	-0.036	27.546	0.176	0.176	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.984	-0.986	30.631	-8.849	-8.849	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.031	0.029	32.677	0.354	0.354	0.000	0.000	0.000	0.000
100	A	104	ASN	0	-0.087	-0.056	32.224	0.501	0.501	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.048	0.031	30.959	-0.370	-0.370	0.000	0.000	0.000	0.000
102	A	106	PRO	0	0.005	-0.008	27.307	0.093	0.093	0.000	0.000	0.000	0.000
103	A	107	LEU	0	0.047	0.027	29.750	0.083	0.083	0.000	0.000	0.000	0.000
104	A	108	HIS	0	0.019	-0.007	33.330	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.043	-0.011	28.702	0.124	0.124	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.008	0.005	31.666	0.073	0.073	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.002	-0.004	33.103	0.176	0.176	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.899	0.970	34.084	9.292	9.292	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.921	-0.980	31.980	-9.074	-9.074	0.000	0.000	0.000	0.000
110	A	114	GLY	0	-0.027	-0.005	35.108	0.078	0.078	0.000	0.000	0.000	0.000
111	A	115	HIS	0	0.005	0.011	31.233	0.242	0.242	0.000	0.000	0.000	0.000
112	A	116	LEU	0	0.010	0.003	34.719	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	117	ARG	1	0.997	0.984	34.334	8.552	8.552	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.002	0.015	30.178	-0.091	-0.091	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.024	0.008	32.702	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.867	-0.911	35.622	-7.819	-7.819	0.000	0.000	0.000	0.000
117	A	121	PHE	0	-0.006	-0.011	29.411	0.072	0.072	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.005	-0.005	29.783	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.012	0.017	33.649	0.021	0.021	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.830	0.903	37.342	7.660	7.660	0.000	0.000	0.000	0.000
121	A	125	HIS	0	-0.039	-0.011	33.958	0.068	0.068	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.048	-0.020	30.731	-0.365	-0.365	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.026	0.014	32.744	0.235	0.235	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.001	-0.001	32.895	-0.127	-0.127	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.005	-0.005	34.412	0.380	0.380	0.000	0.000	0.000	0.000
126	A	130	VAL	0	0.021	-0.001	36.937	-0.043	-0.043	0.000	0.000	0.000	0.000
127	A	131	GLY	0	-0.021	-0.008	39.150	0.058	0.058	0.000	0.000	0.000	0.000
128	A	132	HIS	0	-0.049	-0.018	35.283	0.255	0.255	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.896	0.951	38.796	7.108	7.108	0.000	0.000	0.000	0.000
130	A	134	ASN	0	0.069	0.049	36.685	0.126	0.126	0.000	0.000	0.000	0.000
131	A	135	HIS	0	0.005	-0.009	33.897	0.462	0.462	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.818	0.901	38.942	8.060	8.060	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.037	-0.011	41.276	0.220	0.220	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.892	-0.935	40.412	-7.358	-7.358	0.000	0.000	0.000	0.000
135	A	139	THR	0	-0.013	-0.032	40.015	-0.233	-0.233	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.019	0.010	36.956	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	141	CYS	0	0.026	0.010	38.759	0.033	0.033	0.000	0.000	0.000	0.000
138	A	142	ASP	-1	-0.814	-0.890	42.145	-6.952	-6.952	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.006	-0.003	37.028	0.038	0.038	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.009	0.008	40.293	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.888	0.939	41.393	6.810	6.810	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.043	-0.006	41.879	0.117	0.117	0.000	0.000	0.000	0.000
143	A	147	TYR	0	-0.027	-0.024	38.714	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.023	0.023	42.030	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	149	ARG	1	0.880	0.957	36.905	8.367	8.367	0.000	0.000	0.000	0.000
146	A	150	ASN	0	0.019	-0.010	42.470	0.008	0.008	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.907	-0.942	42.765	-7.186	-7.186	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.008	0.008	38.876	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.008	0.002	41.779	0.016	0.016	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.061	-0.047	44.526	0.139	0.139	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.023	-0.011	39.403	0.088	0.088	0.000	0.000	0.000	0.000
152	A	156	MET	0	-0.004	-0.003	39.295	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	157	GLN	0	0.037	0.019	43.018	0.030	0.030	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.039	-0.012	46.003	0.173	0.173	0.000	0.000	0.000	0.000
155	A	159	ASN	0	-0.181	-0.109	42.183	-0.127	-0.127	0.000	0.000	0.000	0.000
156	A	160	GLY	-1	-0.867	-0.912	43.078	-7.130	-7.130	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:TRP)