FMO DATABASE

FMODB ID: QV8RY

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	OptHSide
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	-687298.280718
FMO2-HF: Nuclear repulsion	648315.184614
FMO2-HF: Total energy	-38983.096104
FMO2-MP2: Total energy	-39093.89919

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.
-16.827	-13.195	14.585	-8.477	-9.739	-0.062

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 : 0.008 / q_NPA : 0.006

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	-0.863	-0.914	1.863	-14.706	-15.639	11.086	-5.492	-4.661	-0.048
4	A	14	MET	0	0.009	-0.007	2.285	0.244	1.424	2.804	-1.289	-2.694	0.002
5	A	15	GLU	-1	-0.832	-0.903	2.787	-7.034	-3.748	0.696	-1.692	-2.290	-0.016
6	A	16	LYS	1	0.904	0.958	5.090	2.271	2.370	-0.001	-0.004	-0.094	0.000
7	A	17	ASN	0	-0.037	-0.034	7.882	0.415	0.415	0.000	0.000	0.000	0.000
8	A	18	SER	0	-0.033	-0.022	5.928	0.359	0.359	0.000	0.000	0.000	0.000
9	A	19	ALA	0	0.055	0.025	8.547	0.230	0.230	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.912	0.946	10.670	0.586	0.586	0.000	0.000	0.000	0.000
11	A	21	ALA	0	0.000	-0.003	11.758	0.103	0.103	0.000	0.000	0.000	0.000
12	A	22	VAL	0	0.028	0.006	10.896	0.095	0.095	0.000	0.000	0.000	0.000
13	A	23	VAL	0	-0.032	-0.008	13.655	0.059	0.059	0.000	0.000	0.000	0.000
14	A	24	LEU	0	0.016	0.009	16.621	0.046	0.046	0.000	0.000	0.000	0.000
15	A	25	LEU	0	0.030	0.005	13.846	0.036	0.036	0.000	0.000	0.000	0.000
16	A	26	LYS	1	0.949	0.974	14.431	0.375	0.375	0.000	0.000	0.000	0.000
17	A	27	ALA	0	-0.027	0.006	18.867	0.026	0.026	0.000	0.000	0.000	0.000
18	A	28	MET	0	0.015	0.001	20.981	0.015	0.015	0.000	0.000	0.000	0.000
19	A	29	ALA	0	-0.014	0.030	20.031	0.019	0.019	0.000	0.000	0.000	0.000
20	A	30	ASN	0	-0.021	-0.038	22.135	0.004	0.004	0.000	0.000	0.000	0.000
21	A	31	GLU	-1	-0.870	-0.923	25.707	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.859	0.924	28.774	0.051	0.051	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.843	0.909	23.083	0.140	0.140	0.000	0.000	0.000	0.000
24	A	34	LEU	0	0.030	0.019	24.979	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	35	GLN	0	0.080	0.035	27.534	0.001	0.001	0.000	0.000	0.000	0.000
26	A	36	ILE	0	-0.016	-0.008	30.639	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	LEU	0	-0.036	-0.024	25.265	0.000	0.000	0.000	0.000	0.000	0.000
28	A	38	CSO	0	0.021	-0.002	29.001	0.002	0.002	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.039	-0.008	30.751	0.005	0.005	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.047	-0.025	31.537	0.001	0.001	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.010	0.012	29.523	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	42	ASP	-1	-0.940	-0.955	32.358	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	43	ASN	0	-0.067	-0.043	34.949	0.007	0.007	0.000	0.000	0.000	0.000
34	A	44	GLU	-1	-0.843	-0.893	35.820	-0.084	-0.084	0.000	0.000	0.000	0.000
35	A	45	LEU	0	0.015	0.019	36.742	0.005	0.005	0.000	0.000	0.000	0.000
36	A	46	SER	0	0.014	0.013	38.490	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	47	VAL	0	0.012	-0.012	37.932	0.000	0.000	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.003	0.001	39.853	0.002	0.002	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.808	-0.884	41.180	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	50	LEU	0	0.028	0.006	35.013	0.002	0.002	0.000	0.000	0.000	0.000
41	A	51	SER	0	-0.104	-0.072	38.718	0.002	0.002	0.000	0.000	0.000	0.000
42	A	52	SER	0	0.005	-0.006	40.460	0.003	0.003	0.000	0.000	0.000	0.000
43	A	53	ARG	1	0.835	0.896	39.444	0.043	0.043	0.000	0.000	0.000	0.000
44	A	54	LEU	0	-0.032	-0.015	34.195	0.002	0.002	0.000	0.000	0.000	0.000
45	A	55	GLU	-1	-0.896	-0.930	38.167	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	56	LEU	0	-0.046	0.001	34.738	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	57	SER	0	0.042	0.025	39.438	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	58	GLN	0	0.083	0.012	39.493	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	59	SER	0	-0.029	-0.002	39.072	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.066	0.037	36.522	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.015	0.013	34.575	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	62	SER	0	-0.042	-0.028	34.301	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	63	GLN	0	0.029	0.009	31.842	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	64	HIS	0	0.015	0.005	29.849	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	65	LEU	0	0.012	0.003	29.615	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	66	ALA	0	-0.040	-0.019	30.729	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	67	TRP	0	-0.012	-0.006	21.996	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	68	LEU	0	0.012	0.004	25.656	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.918	0.963	26.927	0.114	0.114	0.000	0.000	0.000	0.000
60	A	70	ARG	1	0.798	0.896	23.667	0.197	0.197	0.000	0.000	0.000	0.000
61	A	71	ASP	-1	-0.821	-0.906	21.783	-0.253	-0.253	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.035	0.031	22.737	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	73	LEU	0	-0.049	0.006	21.810	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.001	-0.008	25.586	0.015	0.015	0.000	0.000	0.000	0.000
65	A	75	ASN	0	-0.009	0.005	29.361	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	76	THR	0	-0.027	-0.023	32.223	0.006	0.006	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.783	0.865	35.673	0.070	0.070	0.000	0.000	0.000	0.000
68	A	78	LYS	1	0.905	0.950	39.202	0.076	0.076	0.000	0.000	0.000	0.000
69	A	79	GLU	-1	-0.816	-0.893	42.451	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	80	ALA	0	0.053	0.020	45.766	0.002	0.002	0.000	0.000	0.000	0.000
71	A	81	GLN	0	-0.022	-0.015	47.247	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	82	THR	0	0.001	0.010	43.267	0.001	0.001	0.000	0.000	0.000	0.000
73	A	83	VAL	0	-0.071	-0.031	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.064	0.017	39.338	0.002	0.002	0.000	0.000	0.000	0.000
75	A	85	TYR	0	0.016	-0.004	32.930	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	86	THR	0	0.081	0.043	33.681	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	LEU	0	0.039	0.026	27.994	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.044	-0.050	26.332	0.005	0.005	0.000	0.000	0.000	0.000
79	A	89	SER	0	-0.029	-0.033	22.264	0.012	0.012	0.000	0.000	0.000	0.000
80	A	90	THR	0	0.058	0.011	22.987	0.015	0.015	0.000	0.000	0.000	0.000
81	A	91	GLU	-1	-0.810	-0.875	18.626	-0.278	-0.278	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.000	0.000	21.545	0.017	0.017	0.000	0.000	0.000	0.000
83	A	93	LYS	1	0.891	0.948	23.445	0.141	0.141	0.000	0.000	0.000	0.000
84	A	94	ALA	0	0.044	0.029	22.529	0.013	0.013	0.000	0.000	0.000	0.000
85	A	95	MET	0	-0.028	-0.016	18.251	0.024	0.024	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.008	-0.015	22.753	0.016	0.016	0.000	0.000	0.000	0.000
87	A	97	GLU	-1	-0.807	-0.877	26.178	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	98	LEU	0	-0.028	-0.014	21.574	0.012	0.012	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.011	-0.020	22.645	0.012	0.012	0.000	0.000	0.000	0.000
90	A	100	HIS	0	0.042	0.019	26.107	0.008	0.008	0.000	0.000	0.000	0.000
91	A	101	ARG	1	0.831	0.894	26.010	0.028	0.028	0.000	0.000	0.000	0.000
92	A	102	LEU	0	-0.067	-0.030	23.659	0.008	0.008	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.043	-0.022	23.798	0.010	0.010	0.000	0.000	0.000	0.000
94	A	104	CYS	0	-0.081	-0.028	30.105	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	GLN	0	-0.004	0.019	32.493	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)