FMO DATABASE

FMODB ID: 4G59N

Calculation Name: 2H4C-B-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2H4C

Chain ID: B

ChEMBL ID:

UniProt ID: Q7T2R1

Base Structure: X-ray

Registration Date: 2025-10-06

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	115
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1048593.169532
FMO2-HF: Nuclear repulsion	995878.084712
FMO2-HF: Total energy	-52715.08482
FMO2-MP2: Total energy	-52856.29517

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(B:1:ASN)

Summations of interaction energy for fragment #1(B:1:ASN)

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.
-183.444	-176.992	54.021	-29.67	-30.803	-0.202

Interaction energy analysis for fragmet #1(B:1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.753 / q_NPA : 0.865

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	B	3	PHE	0	-0.003	0.013	2.180	0.253	2.819	6.436	-3.453	-5.549	0.033
4	B	4	GLN	0	-0.006	-0.005	1.962	-38.211	-38.202	13.178	-5.858	-7.329	-0.016
5	B	5	PHE	0	0.053	0.026	3.967	4.760	5.287	0.012	-0.216	-0.323	0.001
50	B	52	TYR	0	-0.031	-0.069	4.480	-2.454	-2.383	-0.001	-0.009	-0.061	0.000
58	B	68	PRO	0	0.053	0.016	5.132	-6.564	-6.361	-0.001	-0.017	-0.184	0.000
59	B	69	LYS	1	0.957	0.988	2.732	21.453	24.202	0.651	-1.611	-1.790	-0.017
60	B	70	LEU	0	-0.077	-0.072	2.502	-13.858	-11.423	2.486	-2.161	-2.760	-0.025
61	B	71	VAL	0	0.067	0.064	3.306	0.053	1.620	0.097	-0.691	-0.973	-0.004
62	B	72	GLU	-1	-0.852	-0.903	1.677	-147.233	-152.793	30.583	-14.598	-10.425	-0.165
63	B	73	TYR	0	-0.035	-0.042	2.431	15.352	16.630	0.557	-0.747	-1.088	-0.007
83	B	95	VAL	0	0.011	0.007	3.253	-0.578	-0.271	0.023	-0.103	-0.227	-0.001
85	B	99	ASP	-1	-0.752	-0.819	3.658	-60.625	-60.325	0.000	-0.206	-0.094	-0.001
6	B	6	ALA	0	0.009	0.007	5.852	4.445	4.445	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.937	0.958	6.692	26.143	26.143	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.025	-0.013	6.741	2.678	2.678	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.010	0.002	9.764	2.219	2.219	0.000	0.000	0.000	0.000
10	B	10	ASP	-1	-0.830	-0.926	11.572	-19.235	-19.235	0.000	0.000	0.000	0.000
11	B	11	ALA	0	-0.049	-0.005	12.764	1.149	1.149	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.853	0.937	14.558	15.187	15.187	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.042	-0.028	16.237	0.451	0.451	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.888	-0.931	18.035	-12.886	-12.886	0.000	0.000	0.000	0.000
15	B	16	ALA	0	-0.014	-0.012	15.063	-0.922	-0.922	0.000	0.000	0.000	0.000
16	B	17	PHE	0	-0.021	-0.026	13.178	0.596	0.596	0.000	0.000	0.000	0.000
17	B	18	SER	0	-0.017	-0.010	14.405	0.666	0.666	0.000	0.000	0.000	0.000
18	B	19	PHE	0	0.014	-0.002	10.216	-0.124	-0.124	0.000	0.000	0.000	0.000
19	B	20	PHE	0	-0.009	-0.010	13.003	-0.198	-0.198	0.000	0.000	0.000	0.000
20	B	21	LYS	1	0.835	0.906	15.083	14.961	14.961	0.000	0.000	0.000	0.000
21	B	22	TYR	0	0.031	0.005	13.704	0.646	0.646	0.000	0.000	0.000	0.000
22	B	23	ILE	0	-0.019	0.002	12.156	-1.170	-1.170	0.000	0.000	0.000	0.000
23	B	24	SER	0	0.009	-0.001	14.656	0.077	0.077	0.000	0.000	0.000	0.000
24	B	25	TYR	0	-0.086	-0.072	17.383	0.775	0.775	0.000	0.000	0.000	0.000
25	B	26	GLY	0	0.020	0.008	18.568	-0.584	-0.584	0.000	0.000	0.000	0.000
26	B	27	CYS	0	-0.029	-0.010	20.410	0.492	0.492	0.000	0.000	0.000	0.000
27	B	28	TYR	0	0.023	0.014	15.796	-0.041	-0.041	0.000	0.000	0.000	0.000
28	B	29	CYS	0	-0.164	-0.035	13.403	-3.151	-3.151	0.000	0.000	0.000	0.000
29	B	30	GLY	0	0.047	0.023	12.094	0.540	0.540	0.000	0.000	0.000	0.000
30	B	31	TRP	0	-0.081	-0.053	13.144	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	32	GLY	0	0.039	0.016	15.915	0.953	0.953	0.000	0.000	0.000	0.000
32	B	33	GLY	0	-0.050	-0.024	16.967	-0.432	-0.432	0.000	0.000	0.000	0.000
33	B	34	GLN	0	-0.066	-0.039	17.684	0.633	0.633	0.000	0.000	0.000	0.000
34	B	35	GLY	0	0.020	0.003	21.408	-0.099	-0.099	0.000	0.000	0.000	0.000
35	B	36	THR	0	-0.008	0.016	23.244	0.381	0.381	0.000	0.000	0.000	0.000
36	B	37	PRO	0	-0.027	-0.030	20.540	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.861	0.911	22.617	12.014	12.014	0.000	0.000	0.000	0.000
38	B	39	ASP	-1	-0.796	-0.876	22.209	-13.065	-13.065	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.025	-0.020	22.065	-0.407	-0.407	0.000	0.000	0.000	0.000
40	B	41	THR	0	0.006	0.001	18.084	-0.944	-0.944	0.000	0.000	0.000	0.000
41	B	42	ASP	-1	-0.702	-0.870	17.582	-16.324	-16.324	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.957	0.990	17.951	12.082	12.082	0.000	0.000	0.000	0.000
43	B	44	CYS	0	-0.042	0.006	15.004	0.924	0.924	0.000	0.000	0.000	0.000
44	B	46	PHE	0	0.108	0.064	13.645	-1.551	-1.551	0.000	0.000	0.000	0.000
45	B	47	VAL	0	-0.001	-0.014	14.837	-0.653	-0.653	0.000	0.000	0.000	0.000
46	B	48	HIS	1	0.801	0.914	6.585	33.454	33.454	0.000	0.000	0.000	0.000
47	B	49	ASP	-1	-0.848	-0.925	10.615	-26.315	-26.315	0.000	0.000	0.000	0.000
48	B	133	CYS	-1	-0.959	-0.973	11.981	-16.298	-16.298	0.000	0.000	0.000	0.000
49	B	51	CYS	0	-0.083	-0.022	7.258	3.512	3.512	0.000	0.000	0.000	0.000
51	B	53	ALA	0	0.008	0.011	9.788	-0.142	-0.142	0.000	0.000	0.000	0.000
52	B	54	ARG	1	0.882	0.941	12.699	19.891	19.891	0.000	0.000	0.000	0.000
53	B	55	VAL	0	-0.055	-0.021	8.343	0.788	0.788	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.946	0.980	11.655	17.627	17.627	0.000	0.000	0.000	0.000
55	B	58	GLY	0	0.019	0.009	13.063	-0.452	-0.452	0.000	0.000	0.000	0.000
56	B	59	CYS	0	-0.002	0.016	8.182	-2.265	-2.265	0.000	0.000	0.000	0.000
57	B	61	ASN	0	0.069	0.022	6.419	-4.487	-4.487	0.000	0.000	0.000	0.000
64	B	74	SER	0	0.000	-0.001	5.672	0.095	0.095	0.000	0.000	0.000	0.000
65	B	75	TYR	0	-0.017	-0.021	6.084	0.109	0.109	0.000	0.000	0.000	0.000
66	B	76	SER	0	-0.024	0.001	9.709	1.595	1.595	0.000	0.000	0.000	0.000
67	B	77	TYR	0	0.022	0.009	12.735	-0.326	-0.326	0.000	0.000	0.000	0.000
68	B	78	ARG	1	0.946	0.968	14.449	18.102	18.102	0.000	0.000	0.000	0.000
69	B	79	THR	0	0.021	0.000	18.155	-0.131	-0.131	0.000	0.000	0.000	0.000
70	B	80	GLY	0	0.067	0.047	18.986	0.440	0.440	0.000	0.000	0.000	0.000
71	B	81	LYS	1	0.885	0.945	16.857	14.944	14.944	0.000	0.000	0.000	0.000
72	B	82	ILE	0	0.036	0.026	10.385	0.045	0.045	0.000	0.000	0.000	0.000
73	B	83	VAL	0	-0.019	-0.019	13.265	0.587	0.587	0.000	0.000	0.000	0.000
74	B	84	CYS	0	0.027	0.008	5.633	-1.042	-1.042	0.000	0.000	0.000	0.000
75	B	85	GLY	0	-0.016	-0.003	11.355	1.280	1.280	0.000	0.000	0.000	0.000
76	B	86	GLY	0	0.043	0.001	11.610	-1.037	-1.037	0.000	0.000	0.000	0.000
77	B	88	ASP	-1	-0.935	-0.957	12.665	-18.960	-18.960	0.000	0.000	0.000	0.000
78	B	89	ASP	-1	-0.799	-0.897	10.811	-26.547	-26.547	0.000	0.000	0.000	0.000
79	B	90	PRO	0	-0.022	-0.033	11.505	-1.771	-1.771	0.000	0.000	0.000	0.000
80	B	92	LEU	0	0.012	0.008	6.069	-3.703	-3.703	0.000	0.000	0.000	0.000
81	B	93	ARG	1	0.880	0.943	7.172	18.495	18.495	0.000	0.000	0.000	0.000
82	B	94	ALA	0	0.010	0.007	9.229	-0.365	-0.365	0.000	0.000	0.000	0.000
84	B	97	GLU	-1	-0.812	-0.888	6.411	-20.414	-20.414	0.000	0.000	0.000	0.000
86	B	100	ARG	1	0.811	0.879	7.300	24.561	24.561	0.000	0.000	0.000	0.000
87	B	101	VAL	0	-0.018	-0.015	10.394	2.133	2.133	0.000	0.000	0.000	0.000
88	B	102	ALA	0	0.029	0.023	10.159	1.591	1.591	0.000	0.000	0.000	0.000
89	B	103	ALA	0	0.003	0.004	10.464	1.492	1.492	0.000	0.000	0.000	0.000
90	B	104	ILE	0	-0.096	-0.060	12.308	1.734	1.734	0.000	0.000	0.000	0.000
91	B	106	PHE	0	0.050	0.004	11.875	0.942	0.942	0.000	0.000	0.000	0.000
92	B	107	ARG	1	0.849	0.943	16.833	17.046	17.046	0.000	0.000	0.000	0.000
93	B	108	GLU	-1	-0.883	-0.953	18.807	-14.115	-14.115	0.000	0.000	0.000	0.000
94	B	109	ASN	0	-0.003	-0.007	19.765	1.195	1.195	0.000	0.000	0.000	0.000
95	B	110	MET	0	0.068	0.090	20.129	-0.034	-0.034	0.000	0.000	0.000	0.000
96	B	111	ASN	0	-0.023	-0.023	21.729	0.106	0.106	0.000	0.000	0.000	0.000
97	B	112	THR	0	-0.083	-0.053	23.238	0.377	0.377	0.000	0.000	0.000	0.000
98	B	113	TYR	0	-0.026	0.001	20.265	0.283	0.283	0.000	0.000	0.000	0.000
99	B	114	ASP	-1	-0.808	-0.916	24.282	-10.239	-10.239	0.000	0.000	0.000	0.000
100	B	115	LYS	1	0.977	0.980	24.984	9.770	9.770	0.000	0.000	0.000	0.000
101	B	116	LYS	1	0.860	0.933	25.885	9.402	9.402	0.000	0.000	0.000	0.000
102	B	117	TYR	0	0.081	0.042	23.160	0.245	0.245	0.000	0.000	0.000	0.000
103	B	118	MET	0	-0.054	-0.006	19.029	-0.563	-0.563	0.000	0.000	0.000	0.000
104	B	119	LEU	0	-0.057	-0.025	20.348	0.473	0.473	0.000	0.000	0.000	0.000
105	B	120	TYR	0	-0.011	0.003	21.954	0.713	0.713	0.000	0.000	0.000	0.000
106	B	121	SER	0	0.014	0.004	22.655	-0.243	-0.243	0.000	0.000	0.000	0.000
107	B	122	ILE	0	0.052	0.025	24.871	-0.058	-0.058	0.000	0.000	0.000	0.000
108	B	124	PHE	0	-0.026	-0.028	26.779	0.490	0.490	0.000	0.000	0.000	0.000
109	B	125	ASP	-1	-0.873	-0.944	25.906	-10.720	-10.720	0.000	0.000	0.000	0.000
110	B	127	LYS	1	0.895	0.958	24.938	9.413	9.413	0.000	0.000	0.000	0.000
111	B	128	GLU	-1	-0.891	-0.926	27.478	-10.563	-10.563	0.000	0.000	0.000	0.000
112	B	129	GLU	-1	-0.915	-0.979	27.247	-10.294	-10.294	0.000	0.000	0.000	0.000
113	B	130	SER	0	-0.056	-0.021	23.286	-0.394	-0.394	0.000	0.000	0.000	0.000
114	B	131	ASP	-1	-0.881	-0.938	22.421	-13.137	-13.137	0.000	0.000	0.000	0.000
115	B	132	GLN	0	-0.100	-0.046	21.602	-0.285	-0.285	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:ASN)