FMO DATABASE

FMODB ID: 6YYGZ

Calculation Name: 4HL9-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4HL9

Chain ID: A

ChEMBL ID:

UniProt ID: Q2RXF1

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-720769.804822
FMO2-HF: Nuclear repulsion	682136.995735
FMO2-HF: Total energy	-38632.809087
FMO2-MP2: Total energy	-38745.224101

3D Structure

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:MET)

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

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.
-21.107	-9.422	9.452	-6.951	-14.19	-0.07

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.011

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

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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	LYS	1	0.879	0.929	2.593	-0.110	2.629	2.325	-1.246	-3.818	-0.001
4	A	4	VAL	0	-0.011	-0.013	4.231	-1.031	-1.131	0.032	0.240	-0.173	0.000
5	A	5	ILE	0	-0.004	0.007	8.039	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.011	0.008	10.420	0.000	0.000	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.025	-0.007	14.081	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.738	-0.826	17.352	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.023	-0.034	20.402	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.000	0.011	24.084	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.897	0.941	26.554	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.009	-0.006	30.193	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.901	-0.961	31.406	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.010	0.001	30.933	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.004	0.010	27.044	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.899	-0.964	28.361	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.060	-0.020	30.825	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.026	0.017	25.704	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.006	0.008	24.392	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.063	-0.037	25.161	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.030	0.023	24.786	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	0.007	-0.041	20.371	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.898	0.955	20.644	0.044	0.044	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.757	-0.838	21.264	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.048	0.030	17.708	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.023	-0.001	15.847	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.882	-0.921	16.682	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.838	0.887	18.302	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.011	-0.011	12.398	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.809	0.882	13.403	0.146	0.146	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.109	-0.045	14.480	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.750	-0.861	12.536	0.007	0.007	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.042	-0.035	12.290	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.033	-0.009	9.057	0.038	0.038	0.000	0.000	0.000	0.000
35	A	35	CSO	0	-0.034	-0.013	7.635	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.031	-0.007	2.669	-0.634	0.004	0.416	-0.217	-0.838	-0.001
37	A	37	ALA	0	0.002	-0.006	6.488	-0.138	-0.138	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.028	-0.045	8.302	0.149	0.149	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.895	-0.923	10.293	-0.312	-0.312	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.018	-0.008	12.770	0.031	0.031	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.035	-0.010	12.215	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.009	17.394	0.012	0.012	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.810	-0.880	20.428	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.003	-0.016	21.732	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.830	0.914	22.321	0.067	0.067	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.774	-0.865	24.602	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.028	0.008	24.445	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.051	0.040	25.567	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.742	0.869	18.613	0.045	0.045	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.029	0.010	19.630	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.027	-0.023	13.660	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.040	0.022	13.287	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.047	-0.031	7.736	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.737	-0.850	8.568	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.866	-0.927	2.537	-10.616	-7.669	4.383	-2.553	-4.777	-0.034
56	A	56	TRP	0	0.024	0.017	3.617	-1.078	-0.648	0.004	-0.102	-0.332	0.000
57	A	57	PRO	0	0.018	0.000	2.601	-3.574	-1.377	1.166	-1.434	-1.929	-0.017
58	A	58	ASP	-1	-0.790	-0.902	2.604	-3.380	-1.536	1.026	-1.461	-1.410	-0.017
59	A	59	ARG	1	0.842	0.887	4.920	0.348	0.395	-0.001	-0.003	-0.043	0.000
60	A	60	ALA	0	0.008	0.001	8.357	0.100	0.100	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.025	-0.014	7.143	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.008	0.015	8.396	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.766	-0.853	9.896	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.042	-0.020	12.126	0.018	0.018	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.825	0.900	11.592	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	CSO	0	-0.100	-0.061	13.449	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.008	0.003	15.867	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.043	-0.012	15.809	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.830	-0.878	18.634	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.051	0.010	15.804	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.004	0.010	15.533	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.041	-0.050	19.206	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.711	0.803	22.185	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.042	-0.027	21.379	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.029	0.025	18.786	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.008	-0.003	22.171	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.041	-0.018	25.511	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.002	0.005	22.098	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.006	-0.024	22.200	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.010	0.014	25.849	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.030	-0.023	28.442	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.005	0.011	25.130	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.737	0.826	26.376	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.047	-0.022	24.767	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.875	-0.935	24.190	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.033	0.022	20.980	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.071	-0.038	17.403	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.036	0.003	13.028	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.026	-0.009	10.972	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.009	0.008	8.852	0.065	0.065	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.054	-0.035	6.362	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.858	-0.920	5.086	0.174	0.423	0.000	-0.035	-0.214	0.000
93	A	93	ALA	0	-0.031	-0.015	2.845	-0.549	0.068	0.102	-0.131	-0.589	0.000
94	A	94	VAL	0	0.002	-0.005	4.857	-0.278	-0.201	-0.001	-0.009	-0.067	0.000
95	A	95	PRO	0	-0.036	-0.008	8.251	-0.049	-0.049	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

Support

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