FMO DATABASE

FMODB ID: JKG49

Calculation Name: 1JH3-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JH3

Chain ID: A

ChEMBL ID:

UniProt ID: P00952

Base Structure: SolutionNMR

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-722864.027863
FMO2-HF: Nuclear repulsion	685504.927987
FMO2-HF: Total energy	-37359.099876
FMO2-MP2: Total energy	-37471.471496

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:1:ALA)

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

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.
-26.252	-24.248	0.016	-0.953	-1.067	-0.004

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.911

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	3	PHE	0	0.049	0.027	3.493	-1.114	0.890	0.016	-0.953	-1.067	-0.004
4	A	4	SER	0	-0.005	-0.018	6.296	2.376	2.376	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.059	0.034	9.966	-0.135	-0.135	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.865	-0.916	13.035	-16.819	-16.819	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.018	-0.005	12.768	0.014	0.014	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.030	0.003	9.511	-1.054	-1.054	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.027	-0.008	10.083	-1.286	-1.286	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.055	-0.016	12.730	0.478	0.478	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.071	0.031	8.835	0.112	0.112	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.003	-0.015	11.330	1.011	1.011	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.014	0.013	10.312	1.335	1.335	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.884	-0.954	9.660	-29.014	-29.014	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.041	-0.013	12.919	1.644	1.644	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.878	-0.943	15.684	-14.647	-14.647	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.035	-0.024	14.839	2.083	2.083	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.010	0.006	16.564	0.606	0.606	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.056	-0.049	17.575	0.951	0.951	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.927	0.964	19.167	16.303	16.303	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.888	-0.909	22.272	-11.513	-11.513	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.057	-0.035	24.850	0.703	0.703	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.017	0.001	25.214	-0.390	-0.390	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.007	-0.011	23.544	0.097	0.097	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.011	-0.009	25.577	0.452	0.452	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.028	-0.008	25.260	-0.504	-0.504	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.018	0.009	26.380	0.400	0.400	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.903	-0.973	27.789	-9.535	-9.535	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.003	0.009	26.961	-0.129	-0.129	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.031	0.025	27.611	0.390	0.390	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.958	-0.977	28.059	-10.099	-10.099	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.045	0.006	29.502	0.365	0.365	0.000	0.000	0.000	0.000
33	A	33	PRO	0	0.029	0.013	29.834	-0.294	-0.294	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.054	0.022	29.067	0.148	0.148	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.032	-0.025	30.467	0.033	0.033	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.761	-0.866	33.376	-8.007	-8.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.019	0.033	27.262	0.047	0.047	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.028	-0.002	30.741	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.054	-0.031	31.636	0.147	0.147	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.049	-0.040	31.932	0.166	0.166	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.012	0.016	28.992	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.000	0.011	31.005	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.077	-0.030	28.847	0.042	0.042	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.007	-0.039	32.642	0.230	0.230	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.029	0.026	36.216	0.045	0.045	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.006	0.007	38.053	0.192	0.192	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.916	0.931	38.961	7.882	7.882	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.836	0.888	41.271	7.331	7.331	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.025	-0.028	38.716	0.157	0.157	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.013	0.005	36.672	-0.178	-0.178	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.917	0.954	36.287	7.761	7.761	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.771	-0.845	37.762	-7.823	-7.823	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.821	-0.903	34.329	-8.987	-8.987	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.010	-0.004	30.838	-0.316	-0.316	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.026	0.018	33.347	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.003	0.022	34.678	0.021	0.021	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.039	0.016	32.465	-0.265	-0.265	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.031	-0.024	31.186	-0.164	-0.164	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.025	-0.001	27.568	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	60	TYR	0	-0.017	-0.019	24.939	0.102	0.102	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.008	0.013	23.178	-0.378	-0.378	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.006	-0.033	18.605	-0.664	-0.664	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.004	0.002	19.597	-0.622	-0.622	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.755	-0.858	21.559	-12.032	-12.032	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.741	0.857	23.832	11.366	11.366	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.010	0.005	24.246	0.141	0.141	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.007	-0.004	28.441	-0.282	-0.282	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.819	-0.935	31.519	-8.571	-8.571	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.026	-0.018	31.643	-0.311	-0.311	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.016	0.019	32.041	-0.143	-0.143	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.066	-0.023	28.810	-0.214	-0.214	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.056	-0.051	24.811	-0.493	-0.493	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.008	0.026	27.314	0.392	0.392	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.002	-0.003	25.179	-0.219	-0.219	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.007	-0.008	20.092	-0.151	-0.151	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.905	-0.958	20.598	-13.037	-13.037	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.027	0.008	21.619	0.312	0.312	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.811	0.890	19.886	14.688	14.688	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.060	-0.025	15.560	-0.761	-0.761	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.808	-0.888	12.533	-20.727	-20.727	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.046	0.039	17.272	0.415	0.415	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.732	0.844	12.772	18.857	18.857	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.070	0.031	15.863	0.607	0.607	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.027	0.001	18.889	0.049	0.049	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.008	0.023	19.039	0.430	0.430	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.040	0.012	21.814	0.200	0.200	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.939	0.984	20.970	14.206	14.206	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.809	0.897	25.888	9.458	9.458	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.028	0.008	29.732	0.054	0.054	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.898	0.950	30.764	8.832	8.832	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.811	0.908	31.962	9.655	9.655	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.892	0.931	27.419	11.214	11.214	0.000	0.000	0.000	0.000
93	A	93	TYR	0	-0.009	-0.015	23.713	0.059	0.059	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.101	0.045	24.057	-0.310	-0.310	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.002	0.019	19.677	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.001	-0.006	22.906	0.494	0.494	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.841	0.881	19.574	12.925	12.925	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.022	0.023	19.813	0.641	0.641	0.000	0.000	0.000	0.000
99	A	99	ALA	-1	-0.846	-0.891	23.395	-13.185	-13.185	0.000	0.000	0.000	0.000

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