FMO DATABASE

FMODB ID: QLVJY

Calculation Name: 1XVW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

Ligand 3-letter code: CSO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XVW

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIE3

Base Structure: X-ray

Registration Date: 2025-10-05

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1559600.790748
FMO2-HF: Nuclear repulsion	1499344.247163
FMO2-HF: Total energy	-60256.543585
FMO2-MP2: Total energy	-60434.878028

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:-4:PRO)

Summations of interaction energy for fragment #1(A:-4:PRO)

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.
-101.867	-94.606	2.584	-4.859	-4.986	-0.035

Interaction energy analysis for fragmet #1(A:-4:PRO)

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 : 0.900

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	-2	GLY	0	0.071	0.055	3.649	7.592	10.712	-0.027	-1.543	-1.550	-0.006
105	A	100	VAL	0	-0.016	-0.021	4.850	-9.151	-9.013	-0.001	-0.005	-0.132	0.000
107	A	102	GLN	0	-0.072	-0.049	2.368	-8.343	-7.311	0.727	-0.750	-1.009	-0.004
108	A	103	ALA	0	-0.093	-0.043	2.185	-20.561	-17.711	1.883	-2.550	-2.183	-0.024
109	A	104	TYR	0	0.041	-0.017	3.267	0.092	0.213	0.002	-0.011	-0.112	-0.001
4	A	-1	SER	0	0.005	0.000	5.739	0.905	0.905	0.000	0.000	0.000	0.000
5	A	0	HIS	0	0.014	0.015	7.480	4.454	4.454	0.000	0.000	0.000	0.000
6	A	1	MET	0	0.013	0.022	7.995	-4.127	-4.127	0.000	0.000	0.000	0.000
7	A	2	LEU	0	-0.048	-0.005	6.242	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	3	ASN	0	0.019	0.002	9.479	2.275	2.275	0.000	0.000	0.000	0.000
9	A	4	VAL	0	0.030	0.009	12.983	-0.649	-0.649	0.000	0.000	0.000	0.000
10	A	5	GLY	0	-0.016	-0.003	15.750	0.214	0.214	0.000	0.000	0.000	0.000
11	A	6	ALA	0	-0.036	-0.009	10.349	-0.132	-0.132	0.000	0.000	0.000	0.000
12	A	7	THR	0	-0.001	-0.007	11.072	1.032	1.032	0.000	0.000	0.000	0.000
13	A	8	ALA	0	0.015	0.008	9.752	-2.871	-2.871	0.000	0.000	0.000	0.000
14	A	9	PRO	0	-0.051	-0.021	5.635	0.684	0.684	0.000	0.000	0.000	0.000
15	A	10	ASP	-1	-0.767	-0.845	8.218	-21.314	-21.314	0.000	0.000	0.000	0.000
16	A	11	PHE	0	0.011	-0.003	9.158	-2.631	-2.631	0.000	0.000	0.000	0.000
17	A	12	THR	0	-0.007	-0.022	11.118	1.697	1.697	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.022	-0.004	11.361	-0.973	-0.973	0.000	0.000	0.000	0.000
19	A	14	ARG	1	0.889	0.941	15.058	15.988	15.988	0.000	0.000	0.000	0.000
20	A	15	ASP	-1	-0.707	-0.841	18.316	-13.711	-13.711	0.000	0.000	0.000	0.000
21	A	16	GLN	0	0.036	0.008	20.866	-0.364	-0.364	0.000	0.000	0.000	0.000
22	A	17	ASN	0	-0.057	-0.025	23.624	0.900	0.900	0.000	0.000	0.000	0.000
23	A	18	GLN	0	0.013	-0.002	22.144	-0.171	-0.171	0.000	0.000	0.000	0.000
24	A	19	GLN	0	-0.036	-0.012	22.416	0.039	0.039	0.000	0.000	0.000	0.000
25	A	20	LEU	0	-0.019	-0.015	17.830	-0.634	-0.634	0.000	0.000	0.000	0.000
26	A	21	VAL	0	0.040	0.033	18.047	0.377	0.377	0.000	0.000	0.000	0.000
27	A	22	THR	0	-0.001	-0.001	15.314	-1.391	-1.391	0.000	0.000	0.000	0.000
28	A	23	LEU	0	0.017	0.027	12.337	0.975	0.975	0.000	0.000	0.000	0.000
29	A	24	ARG	1	0.822	0.866	13.558	20.872	20.872	0.000	0.000	0.000	0.000
30	A	25	GLY	0	-0.031	-0.015	16.945	0.705	0.705	0.000	0.000	0.000	0.000
31	A	26	TYR	0	0.040	0.019	18.528	0.564	0.564	0.000	0.000	0.000	0.000
32	A	27	ARG	1	0.939	0.980	17.396	16.662	16.662	0.000	0.000	0.000	0.000
33	A	28	GLY	0	-0.047	-0.023	20.231	0.375	0.375	0.000	0.000	0.000	0.000
34	A	29	ALA	0	-0.030	-0.005	23.395	0.550	0.550	0.000	0.000	0.000	0.000
35	A	30	LYS	1	0.835	0.921	23.034	11.899	11.899	0.000	0.000	0.000	0.000
36	A	31	ASN	0	-0.011	-0.005	20.886	-1.000	-1.000	0.000	0.000	0.000	0.000
37	A	32	VAL	0	-0.018	-0.024	17.391	0.308	0.308	0.000	0.000	0.000	0.000
38	A	33	LEU	0	0.024	0.027	17.754	-0.852	-0.852	0.000	0.000	0.000	0.000
39	A	34	LEU	0	-0.039	-0.019	12.199	-0.182	-0.182	0.000	0.000	0.000	0.000
40	A	35	VAL	0	0.053	0.011	15.801	-0.420	-0.420	0.000	0.000	0.000	0.000
41	A	36	PHE	0	0.026	0.014	9.868	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	37	PHE	0	0.014	-0.005	14.445	1.100	1.100	0.000	0.000	0.000	0.000
43	A	38	PRO	0	0.005	0.013	15.394	-0.569	-0.569	0.000	0.000	0.000	0.000
44	A	39	LEU	0	0.017	-0.009	16.363	-0.423	-0.423	0.000	0.000	0.000	0.000
45	A	40	ALA	0	0.041	0.023	19.177	0.324	0.324	0.000	0.000	0.000	0.000
46	A	41	PHE	0	-0.024	-0.024	22.133	0.083	0.083	0.000	0.000	0.000	0.000
47	A	42	THR	0	-0.002	0.009	22.544	0.505	0.505	0.000	0.000	0.000	0.000
48	A	43	GLY	0	0.043	0.022	23.312	-0.504	-0.504	0.000	0.000	0.000	0.000
49	A	44	ILE	0	-0.009	-0.013	22.693	0.156	0.156	0.000	0.000	0.000	0.000
50	A	45	CYS	0	-0.020	0.003	20.363	0.050	0.050	0.000	0.000	0.000	0.000
51	A	46	GLN	0	0.022	0.016	22.372	-0.113	-0.113	0.000	0.000	0.000	0.000
52	A	47	GLY	0	0.039	0.022	25.641	0.186	0.186	0.000	0.000	0.000	0.000
53	A	48	GLU	-1	-0.779	-0.871	20.928	-14.618	-14.618	0.000	0.000	0.000	0.000
54	A	49	LEU	0	-0.009	-0.002	20.670	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	50	ASP	-1	-0.795	-0.880	24.596	-10.355	-10.355	0.000	0.000	0.000	0.000
56	A	51	GLN	0	0.027	0.008	27.076	0.302	0.302	0.000	0.000	0.000	0.000
57	A	52	LEU	0	-0.001	0.014	22.586	0.106	0.106	0.000	0.000	0.000	0.000
58	A	53	ARG	1	0.747	0.845	26.577	10.245	10.245	0.000	0.000	0.000	0.000
59	A	54	ASP	-1	-0.888	-0.925	29.173	-9.474	-9.474	0.000	0.000	0.000	0.000
60	A	55	HIS	1	0.815	0.903	29.442	10.348	10.348	0.000	0.000	0.000	0.000
61	A	56	LEU	0	0.019	0.034	26.344	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	57	PRO	0	0.026	0.002	28.829	-0.266	-0.266	0.000	0.000	0.000	0.000
63	A	58	GLU	-1	-0.865	-0.928	29.492	-10.028	-10.028	0.000	0.000	0.000	0.000
64	A	59	PHE	0	-0.067	-0.041	24.104	-0.318	-0.318	0.000	0.000	0.000	0.000
65	A	60	GLU	-1	-0.930	-0.967	25.355	-12.254	-12.254	0.000	0.000	0.000	0.000
66	A	61	ASN	0	0.026	0.020	27.603	0.300	0.300	0.000	0.000	0.000	0.000
67	A	62	ASP	-1	-0.903	-0.952	28.253	-10.182	-10.182	0.000	0.000	0.000	0.000
68	A	63	ASP	-1	-0.787	-0.875	27.668	-10.772	-10.772	0.000	0.000	0.000	0.000
69	A	64	SER	0	-0.106	-0.070	24.111	-0.591	-0.591	0.000	0.000	0.000	0.000
70	A	65	ALA	0	0.031	0.012	21.729	0.355	0.355	0.000	0.000	0.000	0.000
71	A	66	ALA	0	0.028	0.018	20.642	-0.511	-0.511	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.033	-0.012	16.602	0.105	0.105	0.000	0.000	0.000	0.000
73	A	68	ALA	0	0.027	0.030	17.558	-0.736	-0.736	0.000	0.000	0.000	0.000
74	A	69	ILE	0	-0.039	-0.019	11.964	-0.059	-0.059	0.000	0.000	0.000	0.000
75	A	70	SER	0	-0.007	-0.011	13.915	-0.235	-0.235	0.000	0.000	0.000	0.000
76	A	71	VAL	0	0.021	0.014	11.605	0.125	0.125	0.000	0.000	0.000	0.000
77	A	72	GLY	0	0.023	0.025	14.221	0.582	0.582	0.000	0.000	0.000	0.000
78	A	73	PRO	0	0.022	0.018	17.877	-0.366	-0.366	0.000	0.000	0.000	0.000
79	A	74	PRO	0	0.046	0.016	19.277	0.601	0.601	0.000	0.000	0.000	0.000
80	A	75	PRO	0	0.005	-0.012	21.884	0.387	0.387	0.000	0.000	0.000	0.000
81	A	76	THR	0	-0.039	-0.009	21.551	0.418	0.418	0.000	0.000	0.000	0.000
82	A	77	HIS	0	0.036	0.016	17.172	1.190	1.190	0.000	0.000	0.000	0.000
83	A	78	LYS	1	0.883	0.951	22.869	11.143	11.143	0.000	0.000	0.000	0.000
84	A	79	ILE	0	0.001	0.009	26.294	0.409	0.409	0.000	0.000	0.000	0.000
85	A	80	TRP	0	0.035	0.005	21.512	0.084	0.084	0.000	0.000	0.000	0.000
86	A	81	ALA	0	0.012	0.016	25.309	0.235	0.235	0.000	0.000	0.000	0.000
87	A	82	THR	0	-0.076	-0.054	27.112	0.377	0.377	0.000	0.000	0.000	0.000
88	A	83	GLN	0	-0.041	-0.028	30.245	0.129	0.129	0.000	0.000	0.000	0.000
89	A	84	SER	0	0.010	0.014	28.046	0.278	0.278	0.000	0.000	0.000	0.000
90	A	85	GLY	0	-0.002	0.017	30.187	0.102	0.102	0.000	0.000	0.000	0.000
91	A	86	PHE	0	-0.039	-0.031	24.912	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	87	THR	0	0.017	-0.007	27.880	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	88	PHE	0	0.040	0.043	22.685	-0.114	-0.114	0.000	0.000	0.000	0.000
94	A	89	PRO	0	-0.022	-0.012	20.639	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	90	LEU	0	-0.024	-0.005	19.830	-0.515	-0.515	0.000	0.000	0.000	0.000
96	A	91	LEU	0	-0.018	-0.022	15.772	0.227	0.227	0.000	0.000	0.000	0.000
97	A	92	SER	0	-0.020	-0.031	16.035	-0.296	-0.296	0.000	0.000	0.000	0.000
98	A	93	ASP	-1	-0.767	-0.850	9.407	-31.311	-31.311	0.000	0.000	0.000	0.000
99	A	94	PHE	0	-0.011	-0.016	11.889	-0.799	-0.799	0.000	0.000	0.000	0.000
100	A	95	TRP	0	0.003	0.000	12.463	-0.405	-0.405	0.000	0.000	0.000	0.000
101	A	96	PRO	0	-0.015	-0.015	8.308	0.715	0.715	0.000	0.000	0.000	0.000
102	A	97	HIS	0	-0.025	-0.030	9.696	-0.689	-0.689	0.000	0.000	0.000	0.000
103	A	98	GLY	0	0.009	0.012	8.491	-1.672	-1.672	0.000	0.000	0.000	0.000
104	A	99	ALA	0	0.023	0.026	5.433	-4.198	-4.198	0.000	0.000	0.000	0.000
106	A	101	SER	0	-0.006	-0.038	6.530	-1.709	-1.709	0.000	0.000	0.000	0.000
110	A	105	GLY	0	-0.036	-0.005	5.284	3.611	3.611	0.000	0.000	0.000	0.000
111	A	106	VAL	0	-0.017	-0.013	6.493	4.666	4.666	0.000	0.000	0.000	0.000
112	A	107	PHE	0	0.001	-0.001	6.478	2.509	2.509	0.000	0.000	0.000	0.000
113	A	108	ASN	0	-0.001	-0.001	8.408	-1.096	-1.096	0.000	0.000	0.000	0.000
114	A	109	GLU	-1	-0.803	-0.921	6.553	-36.819	-36.819	0.000	0.000	0.000	0.000
115	A	110	GLN	0	-0.051	-0.012	10.671	1.738	1.738	0.000	0.000	0.000	0.000
116	A	111	ALA	0	-0.017	-0.006	14.122	1.025	1.025	0.000	0.000	0.000	0.000
117	A	112	GLY	0	0.027	0.029	12.301	0.745	0.745	0.000	0.000	0.000	0.000
118	A	113	ILE	0	-0.025	-0.004	12.879	0.105	0.105	0.000	0.000	0.000	0.000
119	A	114	ALA	0	0.015	0.010	10.997	-1.573	-1.573	0.000	0.000	0.000	0.000
120	A	115	ASN	0	0.005	-0.030	11.634	2.678	2.678	0.000	0.000	0.000	0.000
121	A	116	ARG	1	0.755	0.850	13.618	14.396	14.396	0.000	0.000	0.000	0.000
122	A	117	GLY	0	-0.005	-0.004	13.177	0.569	0.569	0.000	0.000	0.000	0.000
123	A	118	THR	0	-0.047	-0.052	14.258	0.053	0.053	0.000	0.000	0.000	0.000
124	A	119	PHE	0	-0.032	-0.012	10.274	-0.806	-0.806	0.000	0.000	0.000	0.000
125	A	120	VAL	0	0.039	0.033	15.339	0.575	0.575	0.000	0.000	0.000	0.000
126	A	121	VAL	0	-0.032	-0.009	13.805	-0.676	-0.676	0.000	0.000	0.000	0.000
127	A	122	ASP	-1	-0.716	-0.853	16.612	-14.975	-14.975	0.000	0.000	0.000	0.000
128	A	123	ARG	1	0.876	0.938	18.722	11.050	11.050	0.000	0.000	0.000	0.000
129	A	124	SER	0	-0.022	-0.012	19.435	0.329	0.329	0.000	0.000	0.000	0.000
130	A	125	GLY	0	-0.044	-0.020	15.657	-0.505	-0.505	0.000	0.000	0.000	0.000
131	A	126	ILE	0	-0.047	-0.021	14.119	-1.820	-1.820	0.000	0.000	0.000	0.000
132	A	127	ILE	0	0.001	0.008	10.307	0.777	0.777	0.000	0.000	0.000	0.000
133	A	128	ARG	1	0.886	0.923	14.877	14.599	14.599	0.000	0.000	0.000	0.000
134	A	129	PHE	0	0.043	0.017	17.526	0.601	0.601	0.000	0.000	0.000	0.000
135	A	130	ALA	0	0.022	-0.004	14.117	-1.081	-1.081	0.000	0.000	0.000	0.000
136	A	131	GLU	-1	-0.794	-0.865	15.947	-14.130	-14.130	0.000	0.000	0.000	0.000
137	A	132	MET	0	0.031	0.012	11.978	-1.707	-1.707	0.000	0.000	0.000	0.000
138	A	133	LYS	1	0.849	0.966	16.091	13.972	13.972	0.000	0.000	0.000	0.000
139	A	134	GLN	0	0.017	0.010	18.495	-0.356	-0.356	0.000	0.000	0.000	0.000
140	A	135	PRO	0	-0.005	-0.031	19.212	0.368	0.368	0.000	0.000	0.000	0.000
141	A	136	GLY	0	0.002	0.010	21.797	0.365	0.365	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.837	-0.910	23.934	-11.599	-11.599	0.000	0.000	0.000	0.000
143	A	138	VAL	0	-0.005	0.004	23.128	-0.786	-0.786	0.000	0.000	0.000	0.000
144	A	139	ARG	1	0.715	0.839	16.776	16.686	16.686	0.000	0.000	0.000	0.000
145	A	140	ASP	-1	-0.794	-0.874	23.377	-10.560	-10.560	0.000	0.000	0.000	0.000
146	A	141	GLN	0	0.041	0.015	25.371	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	142	ARG	1	0.875	0.897	26.581	10.118	10.118	0.000	0.000	0.000	0.000
148	A	143	LEU	0	0.001	0.008	23.399	0.050	0.050	0.000	0.000	0.000	0.000
149	A	144	TRP	0	-0.052	-0.040	21.172	-0.193	-0.193	0.000	0.000	0.000	0.000
150	A	145	THR	0	-0.028	-0.009	23.957	-0.215	-0.215	0.000	0.000	0.000	0.000
151	A	146	ASP	-1	-0.917	-0.949	27.080	-10.816	-10.816	0.000	0.000	0.000	0.000
152	A	147	ALA	0	-0.013	-0.012	22.290	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	148	LEU	0	-0.041	-0.032	22.002	-0.375	-0.375	0.000	0.000	0.000	0.000
154	A	149	ALA	0	0.028	0.021	24.893	0.095	0.095	0.000	0.000	0.000	0.000
155	A	150	ALA	0	-0.003	-0.002	25.705	0.177	0.177	0.000	0.000	0.000	0.000
156	A	151	LEU	0	-0.127	-0.064	21.360	-0.281	-0.281	0.000	0.000	0.000	0.000
157	A	152	THR	0	-0.081	-0.063	25.832	-0.107	-0.107	0.000	0.000	0.000	0.000
158	A	153	ALA	-1	-0.941	-0.943	29.160	-9.408	-9.408	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PRO)