FMO DATABASE

FMODB ID: R81Z8

Calculation Name: 4K2E-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 4K2E

Chain ID: A

ChEMBL ID:

UniProt ID: P52695

Base Structure: X-ray

Registration Date: 2023-09-20

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	-686538.28267
FMO2-HF: Nuclear repulsion	647555.702778
FMO2-HF: Total energy	-38982.579892
FMO2-MP2: Total energy	-39093.393721

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:11:LEU)

Summations of interaction energy for fragment #1(A:11:LEU)

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.
-13.72	-20.046	29.521	-12.335	-10.858	-0.058

Interaction energy analysis for fragmet #1(A:11:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.009

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	13	GLU	-1	-0.872	-0.921	1.654	-11.454	-21.796	23.719	-8.508	-4.869	-0.052
4	A	14	MET	0	-0.001	-0.005	2.139	0.316	0.796	4.784	-2.018	-3.245	0.005
5	A	15	GLU	-1	-0.894	-0.953	2.480	-7.105	-3.676	1.019	-1.803	-2.645	-0.011
6	A	16	LYS	1	0.911	0.960	4.873	2.132	2.239	-0.001	-0.006	-0.099	0.000
7	A	17	ASN	0	-0.042	-0.032	7.628	0.456	0.456	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.036	-0.005	5.908	0.325	0.325	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.068	0.028	8.412	0.211	0.211	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.991	0.992	10.490	0.589	0.589	0.000	0.000	0.000	0.000
11	A	21	ALA	0	0.006	-0.001	11.681	0.097	0.097	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.018	0.004	10.572	0.090	0.090	0.000	0.000	0.000	0.000
13	A	23	VAL	0	-0.024	-0.001	13.536	0.054	0.054	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.018	0.007	16.479	0.045	0.045	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.021	0.004	13.716	0.035	0.035	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.947	0.972	14.303	0.407	0.407	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.016	0.008	18.768	0.026	0.026	0.000	0.000	0.000	0.000
18	A	28	MET	0	0.012	0.010	20.962	0.017	0.017	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.015	0.026	19.979	0.019	0.019	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.021	-0.031	22.077	0.002	0.002	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.881	-0.930	25.589	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.891	0.950	28.726	0.057	0.057	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.849	0.900	23.051	0.148	0.148	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.038	0.025	24.723	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	35	GLN	0	0.056	0.019	27.465	0.001	0.001	0.000	0.000	0.000	0.000
26	A	36	ILE	0	-0.008	-0.007	30.561	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	LEU	0	-0.031	-0.017	25.198	0.000	0.000	0.000	0.000	0.000	0.000
28	A	38	CSO	0	0.015	-0.007	29.082	0.000	0.000	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.057	-0.016	30.685	0.005	0.005	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.038	-0.021	31.327	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.007	0.010	29.632	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	42	ASP	-1	-0.934	-0.951	32.275	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.069	-0.039	34.861	0.007	0.007	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.819	-0.877	35.709	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.007	0.019	36.515	0.004	0.004	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.021	0.011	38.366	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.003	-0.017	37.723	0.000	0.000	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.002	0.001	39.728	0.001	0.001	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.851	-0.920	40.729	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.015	0.000	35.140	0.002	0.002	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.106	-0.084	38.619	0.002	0.002	0.000	0.000	0.000	0.000
42	A	52	SER	0	-0.001	-0.011	40.363	0.003	0.003	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.903	0.955	39.166	0.042	0.042	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.033	-0.025	34.590	0.001	0.001	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.913	-0.934	38.096	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.043	-0.009	34.797	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	57	SER	0	0.034	0.043	39.345	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.091	0.012	39.370	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.033	-0.010	38.947	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.042	0.022	36.273	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.021	0.015	34.700	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.043	-0.019	34.178	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.049	0.020	31.671	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	64	HIS	0	0.025	0.010	29.764	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.016	0.004	29.486	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	66	ALA	0	-0.043	-0.017	30.581	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	67	TRP	0	-0.034	-0.019	21.634	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LEU	0	0.019	0.005	25.639	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.913	0.962	26.773	0.117	0.117	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.899	0.966	24.735	0.189	0.189	0.000	0.000	0.000	0.000
61	A	71	ASP	-1	-0.870	-0.945	21.702	-0.277	-0.277	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.002	0.015	22.567	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.033	0.023	21.882	0.003	0.003	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.020	-0.016	25.442	0.016	0.016	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.001	0.010	29.215	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.028	-0.024	32.064	0.005	0.005	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.809	0.882	35.512	0.069	0.069	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.916	0.955	39.038	0.078	0.078	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.854	-0.925	42.286	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.048	0.025	45.608	0.002	0.002	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.049	-0.033	47.079	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.011	0.015	43.104	0.000	0.000	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.071	-0.032	38.103	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.051	0.011	39.196	0.002	0.002	0.000	0.000	0.000	0.000
75	A	85	TYR	0	0.017	-0.005	32.799	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	86	THR	0	0.075	0.039	33.415	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	LEU	0	0.012	0.012	28.037	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.067	-0.072	25.854	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	SER	0	0.019	0.015	22.365	0.013	0.013	0.000	0.000	0.000	0.000
80	A	90	THR	0	0.052	0.002	22.890	0.016	0.016	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.921	-0.960	18.494	-0.235	-0.235	0.000	0.000	0.000	0.000
82	A	92	VAL	0	-0.018	-0.009	21.434	0.016	0.016	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.948	0.981	23.338	0.126	0.126	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.068	0.041	22.454	0.012	0.012	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.041	-0.024	18.569	0.024	0.024	0.000	0.000	0.000	0.000
86	A	96	ILE	0	0.003	-0.009	22.694	0.014	0.014	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.905	-0.947	26.118	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	98	LEU	0	-0.083	-0.035	21.576	0.013	0.013	0.000	0.000	0.000	0.000
89	A	99	LEU	0	0.009	-0.014	22.872	0.012	0.012	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.063	0.038	26.091	0.007	0.007	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.953	0.972	25.962	0.010	0.010	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.087	-0.041	23.602	0.008	0.008	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.039	-0.018	24.073	0.009	0.009	0.000	0.000	0.000	0.000
94	A	104	CYS	0	-0.094	-0.034	30.120	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	105	GLN	0	-0.002	0.009	32.849	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:LEU)