FMO DATABASE

FMODB ID: 766MK

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	OptH
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	-717499.501776
FMO2-HF: Nuclear repulsion	678867.086353
FMO2-HF: Total energy	-38632.415422
FMO2-MP2: Total energy	-38744.786361

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.
-22.331	-9.756	8.905	-7.545	-13.936	-0.071

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 : -0.012

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	0.961	0.974	2.623	-1.452	1.608	2.272	-1.284	-4.048	0.000
4	A	4	VAL	0	-0.014	-0.010	4.279	-1.048	-1.086	0.029	0.165	-0.156	0.000
5	A	5	ILE	0	-0.006	0.003	8.087	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.036	0.026	10.564	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.031	0.005	14.191	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.721	-0.822	17.242	0.031	0.031	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.021	-0.029	20.465	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.032	0.029	23.927	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.922	0.960	26.549	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.032	0.010	30.285	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.904	-0.970	31.288	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.010	-0.001	30.423	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.003	0.013	27.485	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.891	-0.961	28.739	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.056	-0.020	30.415	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.021	0.006	25.961	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.006	0.013	24.629	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.048	-0.028	25.148	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.026	0.021	24.793	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.002	-0.046	20.200	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.900	0.949	20.596	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.789	-0.876	21.357	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.020	0.010	17.579	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.020	-0.012	16.252	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.974	-0.987	16.632	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.904	0.947	18.245	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.021	-0.010	12.571	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.848	0.913	13.216	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.060	-0.015	14.257	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.763	-0.862	12.849	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.023	-0.022	12.832	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.016	-0.014	8.903	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	CSO	0	-0.038	0.003	7.991	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.035	-0.005	3.300	-0.342	0.058	0.037	-0.084	-0.353	0.000
37	A	37	ALA	0	0.021	0.005	7.105	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.034	0.008	8.533	0.098	0.098	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.917	-0.945	11.151	-0.063	-0.063	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.003	0.002	13.311	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.047	-0.025	12.380	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.006	0.000	17.391	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.836	-0.897	20.373	0.026	0.026	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.018	-0.029	21.296	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.883	0.935	23.341	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.779	-0.849	24.330	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.037	0.010	24.347	0.003	0.003	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.025	0.020	25.706	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.767	0.891	18.654	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	50	PHE	0	0.011	0.001	19.554	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.014	-0.020	13.428	0.006	0.006	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.023	0.019	13.238	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.030	-0.021	7.747	0.041	0.041	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.868	-0.945	8.426	0.042	0.042	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.945	-0.977	2.385	-10.356	-6.745	4.049	-3.107	-4.553	-0.041
56	A	56	TRP	0	-0.020	-0.019	3.683	-0.869	-0.510	0.002	-0.078	-0.283	0.000
57	A	57	PRO	0	0.018	0.001	2.780	-3.938	-1.678	1.024	-1.435	-1.849	-0.016
58	A	58	ASP	-1	-0.858	-0.940	2.685	-4.293	-2.552	0.831	-1.322	-1.250	-0.015
59	A	59	ARG	1	0.921	0.959	4.869	0.750	0.811	-0.001	-0.003	-0.057	0.000
60	A	60	ALA	0	0.055	0.036	8.225	0.175	0.175	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.009	0.000	7.234	0.129	0.129	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.006	0.006	8.672	0.093	0.093	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.890	-0.959	10.165	-0.189	-0.189	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.054	-0.021	12.104	0.046	0.046	0.000	0.000	0.000	0.000
65	A	65	HIS	1	0.873	0.930	12.071	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	CSO	0	-0.060	-0.039	13.982	0.034	0.034	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.000	0.017	16.332	0.012	0.012	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.058	-0.020	16.349	0.012	0.012	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.819	-0.897	19.236	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	HIS	0	0.023	-0.007	16.274	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.030	0.017	15.866	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.043	-0.039	19.566	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.755	0.865	22.523	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.046	-0.036	21.579	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.026	0.022	18.941	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.009	-0.002	22.347	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.036	-0.017	25.622	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.014	0.000	22.050	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.026	-0.003	22.155	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.051	-0.003	26.001	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	HIS	0	-0.024	-0.016	28.749	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.003	0.013	25.383	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.717	0.790	26.764	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.055	-0.041	24.606	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.898	-0.930	23.667	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.026	0.017	20.654	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.078	-0.041	17.255	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.050	0.013	12.874	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.052	-0.021	10.634	-0.038	-0.038	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.007	-0.004	8.752	0.081	0.081	0.000	0.000	0.000	0.000
91	A	91	MET	0	-0.064	-0.037	5.798	-0.279	-0.279	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.842	-0.903	4.838	0.520	0.872	0.005	-0.079	-0.278	0.000
93	A	93	ALA	0	-0.037	-0.026	2.346	-0.923	-0.269	0.655	-0.287	-1.023	0.001
94	A	94	VAL	0	0.008	-0.002	4.285	-0.367	-0.252	0.002	-0.031	-0.086	0.000
95	A	95	PRO	0	-0.037	-0.009	7.752	-0.050	-0.050	0.000	0.000	0.000	0.000

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