FMO DATABASE

FMODB ID: KQLJ3

Calculation Name: 1H2C-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q05128

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-983786.710905
FMO2-HF: Nuclear repulsion	936664.813428
FMO2-HF: Total energy	-47121.897477
FMO2-MP2: Total energy	-47261.371738

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:69:VAL)

Summations of interaction energy for fragment #1(A:69:VAL)

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.
24.933	30.704	0.667	-2.264	-4.177	-0.015

Interaction energy analysis for fragmet #1(A:69:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / 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	71	SER	0	0.002	0.001	2.745	-1.417	1.488	0.445	-1.431	-1.920	-0.010
4	A	72	ALA	0	0.035	0.024	5.385	1.598	1.616	-0.001	-0.002	-0.015	0.000
34	A	102	ASP	-1	-0.841	-0.918	3.834	-53.096	-52.791	-0.001	-0.058	-0.247	0.000
35	A	103	GLN	0	0.027	0.006	4.184	10.906	11.207	-0.001	-0.020	-0.280	0.000
40	A	108	PHE	0	0.037	-0.008	2.942	0.801	1.277	0.053	-0.100	-0.430	0.000
117	A	185	PRO	0	0.002	-0.003	3.709	-2.451	-2.245	0.004	-0.034	-0.177	0.000
118	A	186	LEU	0	-0.028	-0.012	3.352	3.776	4.105	0.008	-0.079	-0.258	0.000
119	A	187	PRO	0	0.001	0.010	3.023	-10.133	-8.924	0.161	-0.538	-0.832	-0.005
120	A	188	ALA	0	-0.018	-0.020	5.235	-0.578	-0.556	-0.001	-0.002	-0.018	0.000
5	A	73	PHE	0	0.003	-0.007	7.529	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	74	ILE	0	0.001	0.000	11.666	0.992	0.992	0.000	0.000	0.000	0.000
7	A	75	LEU	0	-0.010	0.008	15.002	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	76	GLU	-1	-0.799	-0.898	18.088	-13.878	-13.878	0.000	0.000	0.000	0.000
9	A	77	ALA	0	0.000	-0.005	20.765	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	78	MET	0	0.012	0.023	24.232	0.083	0.083	0.000	0.000	0.000	0.000
11	A	79	VAL	0	0.016	-0.002	28.007	0.009	0.009	0.000	0.000	0.000	0.000
12	A	80	ASN	0	-0.046	-0.047	30.175	0.483	0.483	0.000	0.000	0.000	0.000
13	A	81	VAL	0	0.000	0.001	33.477	0.131	0.131	0.000	0.000	0.000	0.000
14	A	82	ILE	0	-0.010	-0.005	36.158	0.185	0.185	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.029	-0.016	39.219	0.049	0.049	0.000	0.000	0.000	0.000
16	A	84	GLY	0	0.047	0.016	42.430	0.137	0.137	0.000	0.000	0.000	0.000
17	A	85	PRO	0	0.003	-0.011	41.943	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	86	LYS	1	0.955	0.972	40.609	7.577	7.577	0.000	0.000	0.000	0.000
19	A	87	VAL	0	0.038	0.041	41.653	0.005	0.005	0.000	0.000	0.000	0.000
20	A	88	LEU	0	0.001	0.003	35.756	-0.046	-0.046	0.000	0.000	0.000	0.000
21	A	89	MET	0	-0.024	-0.005	39.351	0.166	0.166	0.000	0.000	0.000	0.000
22	A	90	LYS	1	0.948	0.975	36.124	8.299	8.299	0.000	0.000	0.000	0.000
23	A	91	GLN	0	0.001	-0.002	31.818	-0.182	-0.182	0.000	0.000	0.000	0.000
24	A	92	ILE	0	-0.027	-0.013	30.630	0.183	0.183	0.000	0.000	0.000	0.000
25	A	93	PRO	0	0.033	0.021	26.080	-0.147	-0.147	0.000	0.000	0.000	0.000
26	A	94	ILE	0	-0.046	-0.031	24.210	0.193	0.193	0.000	0.000	0.000	0.000
27	A	95	TRP	0	0.013	0.010	17.110	-0.418	-0.418	0.000	0.000	0.000	0.000
28	A	96	LEU	0	0.014	-0.001	20.032	0.227	0.227	0.000	0.000	0.000	0.000
29	A	97	PRO	0	0.007	0.018	16.036	-0.887	-0.887	0.000	0.000	0.000	0.000
30	A	98	LEU	0	0.014	-0.006	14.591	0.500	0.500	0.000	0.000	0.000	0.000
31	A	99	GLY	0	-0.020	-0.001	13.636	0.194	0.194	0.000	0.000	0.000	0.000
32	A	100	VAL	0	-0.013	-0.014	8.566	-0.646	-0.646	0.000	0.000	0.000	0.000
33	A	101	ALA	0	0.021	0.006	8.131	1.902	1.902	0.000	0.000	0.000	0.000
36	A	104	LYS	1	0.862	0.933	5.273	46.872	46.872	0.000	0.000	0.000	0.000
37	A	105	THR	0	0.000	0.016	8.537	1.676	1.676	0.000	0.000	0.000	0.000
38	A	106	TYR	0	-0.006	-0.027	10.660	2.012	2.012	0.000	0.000	0.000	0.000
39	A	107	SER	0	0.065	0.057	9.291	-2.262	-2.262	0.000	0.000	0.000	0.000
41	A	109	ASP	-1	-0.868	-0.912	8.792	-22.519	-22.519	0.000	0.000	0.000	0.000
42	A	110	SER	0	-0.023	-0.030	12.017	2.037	2.037	0.000	0.000	0.000	0.000
43	A	111	THR	0	-0.038	-0.016	10.890	1.433	1.433	0.000	0.000	0.000	0.000
44	A	112	THR	0	0.010	-0.007	11.412	1.157	1.157	0.000	0.000	0.000	0.000
45	A	113	ALA	0	0.003	0.007	13.895	1.178	1.178	0.000	0.000	0.000	0.000
46	A	114	ALA	0	-0.009	-0.003	16.200	0.972	0.972	0.000	0.000	0.000	0.000
47	A	115	ILE	0	0.001	-0.004	13.815	0.781	0.781	0.000	0.000	0.000	0.000
48	A	116	MET	0	0.005	0.002	16.934	0.779	0.779	0.000	0.000	0.000	0.000
49	A	117	LEU	0	-0.004	0.010	19.470	0.649	0.649	0.000	0.000	0.000	0.000
50	A	118	ALA	0	-0.049	0.001	21.606	0.582	0.582	0.000	0.000	0.000	0.000
51	A	119	SER	0	0.016	0.005	23.364	0.220	0.220	0.000	0.000	0.000	0.000
52	A	120	TYR	0	-0.030	-0.044	20.116	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	121	THR	0	0.009	0.014	26.523	0.365	0.365	0.000	0.000	0.000	0.000
54	A	122	ILE	0	-0.015	-0.006	27.212	-0.402	-0.402	0.000	0.000	0.000	0.000
55	A	123	THR	0	0.000	-0.005	29.749	0.429	0.429	0.000	0.000	0.000	0.000
56	A	124	HIS	1	0.834	0.912	31.518	8.570	8.570	0.000	0.000	0.000	0.000
57	A	125	PHE	0	0.015	-0.009	29.659	0.206	0.206	0.000	0.000	0.000	0.000
58	A	126	GLY	0	0.024	0.023	34.419	-0.129	-0.129	0.000	0.000	0.000	0.000
59	A	127	LYS	1	0.956	0.976	35.548	8.766	8.766	0.000	0.000	0.000	0.000
60	A	128	ALA	0	0.050	0.013	37.006	-0.159	-0.159	0.000	0.000	0.000	0.000
61	A	129	THR	0	0.004	-0.002	38.565	-0.082	-0.082	0.000	0.000	0.000	0.000
62	A	130	ASN	0	-0.021	-0.009	31.562	-0.148	-0.148	0.000	0.000	0.000	0.000
63	A	131	PRO	0	0.010	0.020	33.587	-0.125	-0.125	0.000	0.000	0.000	0.000
64	A	132	LEU	0	-0.009	0.004	28.698	-0.312	-0.312	0.000	0.000	0.000	0.000
65	A	133	VAL	0	0.003	-0.001	27.053	0.356	0.356	0.000	0.000	0.000	0.000
66	A	134	ARG	1	0.859	0.927	27.301	10.572	10.572	0.000	0.000	0.000	0.000
67	A	135	VAL	0	0.023	0.020	23.704	0.373	0.373	0.000	0.000	0.000	0.000
68	A	136	ASN	0	-0.003	-0.021	25.456	-0.567	-0.567	0.000	0.000	0.000	0.000
69	A	137	ARG	1	0.894	0.945	20.321	14.657	14.657	0.000	0.000	0.000	0.000
70	A	138	LEU	0	-0.010	-0.003	24.819	0.184	0.184	0.000	0.000	0.000	0.000
71	A	139	GLY	0	0.008	0.008	25.782	-0.303	-0.303	0.000	0.000	0.000	0.000
72	A	140	PRO	0	-0.012	-0.006	25.079	0.053	0.053	0.000	0.000	0.000	0.000
73	A	141	GLY	0	-0.023	-0.003	22.835	-0.403	-0.403	0.000	0.000	0.000	0.000
74	A	142	ILE	0	-0.023	-0.023	17.702	0.248	0.248	0.000	0.000	0.000	0.000
75	A	143	PRO	0	0.049	0.008	19.182	-0.697	-0.697	0.000	0.000	0.000	0.000
76	A	144	ASP	-1	-0.867	-0.926	15.873	-17.614	-17.614	0.000	0.000	0.000	0.000
77	A	145	HIS	0	0.021	0.012	12.695	-1.126	-1.126	0.000	0.000	0.000	0.000
78	A	146	PRO	0	0.008	0.011	10.276	1.178	1.178	0.000	0.000	0.000	0.000
79	A	147	LEU	0	0.002	0.010	11.586	0.976	0.976	0.000	0.000	0.000	0.000
80	A	148	ARG	1	0.960	0.978	14.968	15.333	15.333	0.000	0.000	0.000	0.000
81	A	149	LEU	0	-0.002	0.011	18.722	0.620	0.620	0.000	0.000	0.000	0.000
82	A	150	LEU	0	0.025	0.015	15.171	0.660	0.660	0.000	0.000	0.000	0.000
83	A	151	ARG	1	0.862	0.943	16.296	18.960	18.960	0.000	0.000	0.000	0.000
84	A	152	ILE	0	-0.058	-0.033	19.776	0.675	0.675	0.000	0.000	0.000	0.000
85	A	153	GLY	0	0.055	0.041	22.337	0.688	0.688	0.000	0.000	0.000	0.000
86	A	154	ASN	0	-0.019	-0.008	23.760	0.576	0.576	0.000	0.000	0.000	0.000
87	A	155	GLN	0	-0.033	-0.023	18.481	-0.855	-0.855	0.000	0.000	0.000	0.000
88	A	156	ALA	0	-0.025	-0.017	23.415	0.492	0.492	0.000	0.000	0.000	0.000
89	A	157	PHE	0	0.023	0.012	20.195	-0.476	-0.476	0.000	0.000	0.000	0.000
90	A	158	LEU	0	0.062	0.035	25.455	0.457	0.457	0.000	0.000	0.000	0.000
91	A	159	GLN	0	0.015	-0.001	26.977	-0.176	-0.176	0.000	0.000	0.000	0.000
92	A	160	GLU	-1	-0.908	-0.969	28.286	-10.413	-10.413	0.000	0.000	0.000	0.000
93	A	161	PHE	0	-0.037	-0.006	19.475	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	162	VAL	0	0.002	0.001	22.406	-0.443	-0.443	0.000	0.000	0.000	0.000
95	A	163	LEU	0	-0.033	-0.014	24.522	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	164	PRO	0	0.037	0.023	27.284	0.107	0.107	0.000	0.000	0.000	0.000
97	A	165	PRO	0	0.005	-0.005	29.628	0.158	0.158	0.000	0.000	0.000	0.000
98	A	166	VAL	0	0.002	0.007	32.721	0.234	0.234	0.000	0.000	0.000	0.000
99	A	167	GLN	0	-0.027	-0.008	35.152	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	168	LEU	0	-0.028	-0.015	33.094	0.018	0.018	0.000	0.000	0.000	0.000
101	A	169	PRO	0	0.037	0.012	37.732	0.142	0.142	0.000	0.000	0.000	0.000
102	A	170	GLN	0	0.025	0.021	38.663	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	171	TYR	0	0.020	0.012	38.665	-0.252	-0.252	0.000	0.000	0.000	0.000
104	A	172	PHE	0	0.033	0.012	32.398	0.127	0.127	0.000	0.000	0.000	0.000
105	A	173	THR	0	-0.040	-0.034	33.349	-0.220	-0.220	0.000	0.000	0.000	0.000
106	A	174	PHE	0	-0.006	0.014	32.605	0.269	0.269	0.000	0.000	0.000	0.000
107	A	175	ASP	-1	-0.815	-0.904	30.836	-9.696	-9.696	0.000	0.000	0.000	0.000
108	A	176	LEU	0	-0.056	-0.023	24.754	0.055	0.055	0.000	0.000	0.000	0.000
109	A	177	THR	0	0.004	0.006	27.514	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	178	ALA	0	0.010	-0.005	26.055	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	179	LEU	0	-0.001	0.013	21.248	-0.228	-0.228	0.000	0.000	0.000	0.000
112	A	180	LYS	1	0.894	0.939	18.479	14.744	14.744	0.000	0.000	0.000	0.000
113	A	181	LEU	0	0.001	0.000	12.340	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	182	ILE	0	-0.036	-0.006	12.662	0.077	0.077	0.000	0.000	0.000	0.000
115	A	183	THR	0	-0.005	-0.007	8.477	-0.099	-0.099	0.000	0.000	0.000	0.000
116	A	184	GLN	0	0.015	0.000	8.287	0.707	0.707	0.000	0.000	0.000	0.000
121	A	189	ALA	0	0.023	0.016	6.345	1.817	1.817	0.000	0.000	0.000	0.000
122	A	190	THR	0	-0.034	-0.030	9.515	-0.496	-0.496	0.000	0.000	0.000	0.000
123	A	191	TRP	0	-0.030	-0.013	11.718	0.735	0.735	0.000	0.000	0.000	0.000
124	A	192	THR	-1	-0.932	-0.945	9.724	-22.774	-22.774	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:VAL)