FMO DATABASE

FMODB ID: 227QR

Calculation Name: 2W9J-A-Xray320

Preferred Name:

Target Type:

Ligand Name: s-(dimethylarsenic)cysteine

ligand 3-letter code: CAS

PDB ID: 2W9J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P372

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	79
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-486366.761859
FMO2-HF: Nuclear repulsion	451652.941387
FMO2-HF: Total energy	-34713.820472
FMO2-MP2: Total energy	-34801.88572

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.
-2.451	-0.476	-0.008	-0.864	-1.103	0.003

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 : 0.018 / 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	LEU	0	0.036	0.030	3.795	-1.127	0.848	-0.008	-0.864	-1.103	0.003
4	A	4	SER	0	0.090	0.057	6.023	0.679	0.679	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.007	-0.029	9.557	0.058	0.058	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.898	-0.949	12.022	-0.668	-0.668	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.904	-0.950	8.038	-1.263	-1.263	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.053	-0.034	7.666	0.017	0.017	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.028	0.006	9.314	0.185	0.185	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.945	0.996	11.732	0.699	0.699	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.972	0.969	7.374	0.885	0.885	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	-0.006	10.445	0.158	0.158	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.021	0.012	12.306	0.144	0.144	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.881	-0.954	12.766	-0.457	-0.457	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.078	-0.016	9.804	0.105	0.105	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.024	-0.016	13.607	0.086	0.086	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.030	-0.012	16.982	0.051	0.051	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.078	-0.052	15.688	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.038	0.003	17.808	0.050	0.050	0.000	0.000	0.000	0.000
20	A	20	NME	0	0.003	0.060	19.345	0.020	0.020	0.000	0.000	0.000	0.000
21	A	26	ACE	0	0.060	-0.039	21.729	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.090	-0.051	20.964	0.014	0.014	0.000	0.000	0.000	0.000
23	A	28	TYR	0	-0.030	-0.008	18.960	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.064	0.033	13.975	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.094	-0.022	15.220	0.036	0.036	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.124	0.061	13.888	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	32	LYS	1	0.889	0.941	13.491	0.072	0.072	0.000	0.000	0.000	0.000
28	A	33	CAS	0	0.011	0.025	13.661	-0.119	-0.119	0.000	0.000	0.000	0.000
29	A	34	ASN	0	-0.056	-0.029	14.008	0.072	0.072	0.000	0.000	0.000	0.000
30	A	35	PRO	0	0.065	0.037	14.975	-0.071	-0.071	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.045	-0.039	12.407	0.020	0.020	0.000	0.000	0.000	0.000
32	A	37	ASP	-1	-0.915	-0.966	15.628	-0.216	-0.216	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.842	-0.895	15.396	-0.299	-0.299	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.074	-0.016	16.691	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.856	-0.933	18.261	-0.374	-0.374	0.000	0.000	0.000	0.000
36	A	41	GLY	0	-0.035	-0.015	19.221	0.040	0.040	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.080	-0.050	20.208	0.044	0.044	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.068	-0.057	20.671	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	ALA	0	-0.021	0.011	19.672	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	SER	0	-0.007	-0.006	15.803	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	46	VAL	0	-0.011	-0.004	15.130	0.042	0.042	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.024	0.009	7.973	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	48	ILE	0	0.029	0.002	11.385	0.179	0.179	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.802	0.898	8.977	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	50	ALA	0	0.077	0.041	9.239	0.137	0.137	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.960	0.977	9.530	-0.246	-0.246	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.043	0.025	11.810	0.006	0.006	0.000	0.000	0.000	0.000
48	A	53	GLY	0	0.038	0.012	14.192	0.028	0.028	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.027	-0.026	14.938	0.035	0.035	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.008	0.025	11.033	0.074	0.074	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.920	-0.958	6.536	0.509	0.509	0.000	0.000	0.000	0.000
52	A	57	LYS	1	0.873	0.928	5.494	-1.332	-1.332	0.000	0.000	0.000	0.000
53	A	58	ILE	0	0.032	0.028	4.881	0.009	0.009	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.048	-0.048	4.857	1.093	1.093	0.000	0.000	0.000	0.000
55	A	60	THR	0	0.015	0.002	6.067	-0.808	-0.808	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.041	0.010	8.648	0.275	0.275	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.021	0.004	11.321	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.780	-0.904	14.786	-0.479	-0.479	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.010	-0.001	17.419	0.014	0.014	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.894	-0.936	20.971	-0.308	-0.308	0.000	0.000	0.000	0.000
61	A	66	TYR	0	-0.006	-0.008	17.258	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.033	-0.021	17.862	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.006	-0.006	20.779	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.872	-0.925	21.009	-0.358	-0.358	0.000	0.000	0.000	0.000
65	A	70	PHE	0	-0.003	0.002	13.115	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	71	PHE	0	-0.029	-0.045	17.662	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	72	GLN	0	-0.002	0.013	20.153	0.026	0.026	0.000	0.000	0.000	0.000
68	A	73	SER	0	0.030	0.004	18.139	0.013	0.013	0.000	0.000	0.000	0.000
69	A	74	TYR	0	-0.107	-0.082	14.377	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	75	ALA	0	0.000	-0.005	18.221	0.024	0.024	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.974	-0.977	20.869	-0.259	-0.259	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.008	0.009	15.855	0.026	0.026	0.000	0.000	0.000	0.000
73	A	78	CAS	0	-0.044	-0.022	19.183	0.017	0.017	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.952	0.959	20.452	0.255	0.255	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.024	-0.007	22.585	0.023	0.023	0.000	0.000	0.000	0.000
76	A	81	GLN	0	-0.039	-0.026	18.605	0.033	0.033	0.000	0.000	0.000	0.000
77	A	82	ILE	0	-0.043	-0.003	22.106	0.023	0.023	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.054	-0.019	24.996	0.022	0.022	0.000	0.000	0.000	0.000
79	A	84	NME	0	0.017	0.016	26.528	-0.006	-0.006	0.000	0.000	0.000	0.000

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