FMO DATABASE

FMODB ID: 8KJNY

Calculation Name: 3UIW-B-Xray547

Preferred Name:

Target Type:

Ligand Name: glutathione

Ligand 3-letter code: GSH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3UIW

Chain ID: B

ChEMBL ID:

UniProt ID: Q6DH06

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-804823.947483
FMO2-HF: Nuclear repulsion	761672.445576
FMO2-HF: Total energy	-43151.501907
FMO2-MP2: Total energy	-43271.34645

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:10:GLY)

Summations of interaction energy for fragment #1(B:10:GLY)

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.
-13.114	-12.125	-0.014	-0.392	-0.583	-0.001

Interaction energy analysis for fragmet #1(B:10:GLY)

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 : 0.908

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	12	SER	0	0.053	0.030	3.834	4.003	4.992	-0.014	-0.392	-0.583	-0.001
4	B	13	SER	0	0.005	0.011	7.089	0.108	0.108	0.000	0.000	0.000	0.000
5	B	14	SER	0	0.007	-0.005	9.510	3.166	3.166	0.000	0.000	0.000	0.000
6	B	15	ALA	0	0.061	0.028	11.504	-1.496	-1.496	0.000	0.000	0.000	0.000
7	B	16	CYS	0	-0.010	0.001	13.600	0.072	0.072	0.000	0.000	0.000	0.000
8	B	17	GLY	0	0.062	0.031	11.746	0.301	0.301	0.000	0.000	0.000	0.000
9	B	18	GLN	0	-0.017	-0.038	7.133	-4.479	-4.479	0.000	0.000	0.000	0.000
10	B	19	PHE	0	0.008	0.011	10.492	0.093	0.093	0.000	0.000	0.000	0.000
11	B	20	VAL	0	-0.014	-0.017	13.864	0.638	0.638	0.000	0.000	0.000	0.000
12	B	21	GLN	0	0.037	0.024	6.819	2.594	2.594	0.000	0.000	0.000	0.000
13	B	22	ASP	-1	-0.810	-0.884	9.087	-33.751	-33.751	0.000	0.000	0.000	0.000
14	B	23	ILE	0	-0.064	-0.006	11.477	1.520	1.520	0.000	0.000	0.000	0.000
15	B	24	VAL	0	-0.015	-0.001	14.019	1.234	1.234	0.000	0.000	0.000	0.000
16	B	25	SER	0	-0.022	-0.018	10.213	-0.166	-0.166	0.000	0.000	0.000	0.000
17	B	26	SER	0	-0.095	-0.067	12.332	0.881	0.881	0.000	0.000	0.000	0.000
18	B	27	ASN	0	-0.078	-0.046	14.546	2.123	2.123	0.000	0.000	0.000	0.000
19	B	28	CYS	0	-0.049	-0.002	17.750	-1.151	-1.151	0.000	0.000	0.000	0.000
20	B	29	VAL	0	0.072	0.025	19.902	0.081	0.081	0.000	0.000	0.000	0.000
21	B	30	VAL	0	-0.033	-0.003	17.963	0.011	0.011	0.000	0.000	0.000	0.000
22	B	31	ILE	0	-0.029	-0.008	21.313	0.350	0.350	0.000	0.000	0.000	0.000
23	B	32	PHE	0	0.032	0.021	17.070	0.255	0.255	0.000	0.000	0.000	0.000
24	B	33	SER	0	-0.055	-0.087	23.304	0.546	0.546	0.000	0.000	0.000	0.000
25	B	34	LYS	1	0.905	0.950	27.004	10.885	10.885	0.000	0.000	0.000	0.000
26	B	35	THR	0	0.030	0.007	30.045	0.303	0.303	0.000	0.000	0.000	0.000
27	B	36	THR	0	0.015	-0.006	32.939	0.243	0.243	0.000	0.000	0.000	0.000
28	B	37	CYS	0	-0.042	0.010	31.461	0.358	0.358	0.000	0.000	0.000	0.000
29	B	38	PRO	0	0.061	0.029	34.120	-0.108	-0.108	0.000	0.000	0.000	0.000
30	B	39	TYR	0	0.086	0.013	32.188	-0.058	-0.058	0.000	0.000	0.000	0.000
31	B	40	CYS	0	-0.046	-0.006	29.833	-0.375	-0.375	0.000	0.000	0.000	0.000
32	B	41	LYS	1	0.860	0.939	31.228	8.813	8.813	0.000	0.000	0.000	0.000
33	B	42	MET	0	-0.027	-0.005	33.842	0.083	0.083	0.000	0.000	0.000	0.000
34	B	43	ALA	0	0.018	0.006	28.750	0.013	0.013	0.000	0.000	0.000	0.000
35	B	44	LYS	1	0.865	0.930	29.389	10.631	10.631	0.000	0.000	0.000	0.000
36	B	45	GLY	0	0.010	0.020	31.153	0.044	0.044	0.000	0.000	0.000	0.000
37	B	46	VAL	0	-0.020	-0.013	31.350	0.170	0.170	0.000	0.000	0.000	0.000
38	B	47	PHE	0	0.012	-0.001	26.262	-0.033	-0.033	0.000	0.000	0.000	0.000
39	B	48	ASN	0	0.038	0.031	30.806	-0.199	-0.199	0.000	0.000	0.000	0.000
40	B	49	GLU	-1	-0.840	-0.893	33.573	-8.437	-8.437	0.000	0.000	0.000	0.000
41	B	50	ILE	0	-0.038	-0.017	29.690	0.164	0.164	0.000	0.000	0.000	0.000
42	B	51	GLY	0	-0.001	0.010	32.858	-0.099	-0.099	0.000	0.000	0.000	0.000
43	B	52	ALA	0	-0.007	0.006	27.649	-0.186	-0.186	0.000	0.000	0.000	0.000
44	B	53	THR	0	-0.003	-0.013	26.546	0.045	0.045	0.000	0.000	0.000	0.000
45	B	54	TYR	0	-0.030	-0.047	23.969	-0.441	-0.441	0.000	0.000	0.000	0.000
46	B	55	LYS	1	0.944	0.982	20.212	15.090	15.090	0.000	0.000	0.000	0.000
47	B	56	VAL	0	-0.003	0.001	22.779	-0.219	-0.219	0.000	0.000	0.000	0.000
48	B	57	VAL	0	-0.031	-0.023	20.306	-0.319	-0.319	0.000	0.000	0.000	0.000
49	B	58	GLU	-1	-0.691	-0.807	23.810	-10.984	-10.984	0.000	0.000	0.000	0.000
50	B	59	LEU	0	-0.058	-0.050	22.305	-0.110	-0.110	0.000	0.000	0.000	0.000
51	B	60	ASP	-1	-0.855	-0.910	26.160	-10.489	-10.489	0.000	0.000	0.000	0.000
52	B	61	GLU	-1	-0.881	-0.936	28.398	-10.510	-10.510	0.000	0.000	0.000	0.000
53	B	62	HIS	0	-0.029	-0.008	20.301	0.418	0.418	0.000	0.000	0.000	0.000
54	B	63	ASN	0	0.015	0.013	25.177	-0.046	-0.046	0.000	0.000	0.000	0.000
55	B	64	ASP	-1	-0.872	-0.941	20.907	-14.886	-14.886	0.000	0.000	0.000	0.000
56	B	65	GLY	0	-0.010	-0.004	22.372	-0.460	-0.460	0.000	0.000	0.000	0.000
57	B	66	ARG	1	0.871	0.912	23.913	11.645	11.645	0.000	0.000	0.000	0.000
58	B	67	ARG	1	0.994	0.997	17.010	16.963	16.963	0.000	0.000	0.000	0.000
59	B	68	LEU	0	0.031	0.023	17.626	-0.777	-0.777	0.000	0.000	0.000	0.000
60	B	69	GLN	0	-0.023	-0.010	19.938	-0.111	-0.111	0.000	0.000	0.000	0.000
61	B	70	GLU	-1	-0.787	-0.865	20.783	-12.445	-12.445	0.000	0.000	0.000	0.000
62	B	71	THR	0	0.035	0.013	15.131	-0.434	-0.434	0.000	0.000	0.000	0.000
63	B	72	LEU	0	-0.012	-0.013	17.269	-0.428	-0.428	0.000	0.000	0.000	0.000
64	B	73	ALA	0	-0.057	-0.008	19.162	0.221	0.221	0.000	0.000	0.000	0.000
65	B	74	GLU	-1	-0.962	-0.986	17.010	-17.282	-17.282	0.000	0.000	0.000	0.000
66	B	75	LEU	0	-0.028	-0.010	13.174	-0.330	-0.330	0.000	0.000	0.000	0.000
67	B	76	THR	0	-0.037	-0.030	16.640	0.356	0.356	0.000	0.000	0.000	0.000
68	B	77	GLY	0	0.030	0.032	19.831	0.612	0.612	0.000	0.000	0.000	0.000
69	B	78	ALA	0	-0.010	-0.010	22.437	0.727	0.727	0.000	0.000	0.000	0.000
70	B	79	ARG	1	0.872	0.906	23.598	11.770	11.770	0.000	0.000	0.000	0.000
71	B	80	THR	0	-0.042	-0.008	25.338	-0.042	-0.042	0.000	0.000	0.000	0.000
72	B	81	VAL	0	0.024	0.033	26.073	-0.431	-0.431	0.000	0.000	0.000	0.000
73	B	82	PRO	0	0.014	-0.029	26.538	0.534	0.534	0.000	0.000	0.000	0.000
74	B	83	ARG	1	0.842	0.913	21.793	13.328	13.328	0.000	0.000	0.000	0.000
75	B	84	VAL	0	0.007	0.000	22.629	-0.425	-0.425	0.000	0.000	0.000	0.000
76	B	85	PHE	0	0.013	-0.002	16.444	-0.156	-0.156	0.000	0.000	0.000	0.000
77	B	86	ILE	0	0.034	0.008	20.455	0.399	0.399	0.000	0.000	0.000	0.000
78	B	87	ASN	0	0.001	0.002	17.763	-1.201	-1.201	0.000	0.000	0.000	0.000
79	B	88	GLY	0	0.018	0.014	14.957	-0.516	-0.516	0.000	0.000	0.000	0.000
80	B	89	GLN	0	-0.021	-0.005	14.685	-0.523	-0.523	0.000	0.000	0.000	0.000
81	B	90	CYS	0	-0.091	-0.019	17.842	0.890	0.890	0.000	0.000	0.000	0.000
82	B	91	ILE	0	0.019	-0.001	20.155	0.275	0.275	0.000	0.000	0.000	0.000
83	B	92	GLY	0	0.027	0.006	23.541	0.595	0.595	0.000	0.000	0.000	0.000
84	B	93	GLY	0	0.006	0.002	25.254	-0.330	-0.330	0.000	0.000	0.000	0.000
85	B	94	GLY	0	0.019	0.000	28.063	-0.028	-0.028	0.000	0.000	0.000	0.000
86	B	95	SER	0	-0.029	-0.018	30.757	0.216	0.216	0.000	0.000	0.000	0.000
87	B	96	ASP	-1	-0.835	-0.906	28.466	-10.532	-10.532	0.000	0.000	0.000	0.000
88	B	97	THR	0	0.023	0.002	28.335	-0.054	-0.054	0.000	0.000	0.000	0.000
89	B	98	LYS	1	0.848	0.913	29.958	8.789	8.789	0.000	0.000	0.000	0.000
90	B	99	GLN	0	0.022	0.017	32.877	0.057	0.057	0.000	0.000	0.000	0.000
91	B	100	LEU	0	0.014	0.001	27.598	0.201	0.201	0.000	0.000	0.000	0.000
92	B	101	HIS	0	-0.045	-0.032	31.823	-0.113	-0.113	0.000	0.000	0.000	0.000
93	B	102	GLN	0	-0.003	-0.011	33.636	0.184	0.184	0.000	0.000	0.000	0.000
94	B	103	GLN	0	-0.064	-0.030	33.068	0.189	0.189	0.000	0.000	0.000	0.000
95	B	104	GLY	0	0.022	0.014	34.889	0.008	0.008	0.000	0.000	0.000	0.000
96	B	105	LYS	1	0.874	0.925	29.970	9.627	9.627	0.000	0.000	0.000	0.000
97	B	106	LEU	0	-0.043	-0.011	27.498	-0.361	-0.361	0.000	0.000	0.000	0.000
98	B	107	LEU	0	0.038	0.022	27.859	-0.418	-0.418	0.000	0.000	0.000	0.000
99	B	108	PRO	0	0.067	0.031	27.962	-0.394	-0.394	0.000	0.000	0.000	0.000
100	B	109	LEU	0	-0.041	-0.015	23.772	-0.433	-0.433	0.000	0.000	0.000	0.000
101	B	110	ILE	0	-0.011	-0.023	23.242	-0.708	-0.708	0.000	0.000	0.000	0.000
102	B	111	GLU	-1	-0.916	-0.966	24.130	-10.926	-10.926	0.000	0.000	0.000	0.000
103	B	112	GLN	0	-0.049	-0.008	21.195	0.208	0.208	0.000	0.000	0.000	0.000
104	B	114	ARG	1	0.894	0.922	14.977	19.493	19.493	0.000	0.000	0.000	0.000
105	B	115	PRO	0	0.036	0.026	19.703	0.201	0.201	0.000	0.000	0.000	0.000
106	B	116	CYS	0	-0.056	-0.039	21.552	0.582	0.582	0.000	0.000	0.000	0.000
107	B	117	CYS	0	-0.055	-0.020	22.393	-0.090	-0.090	0.000	0.000	0.000	0.000
108	B	118	LEU	-1	-0.817	-0.873	17.777	-17.930	-17.930	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:10:GLY)