FMO DATABASE

FMODB ID: 9G3J2

Calculation Name: 2W9J-A-Xray372

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: 2023-06-20

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	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	76
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-483160.704168
FMO2-HF: Nuclear repulsion	448636.054652
FMO2-HF: Total energy	-34524.649516
FMO2-MP2: Total energy	-34612.018

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.
-0.054000000000001	2.325	-0.007	-1.095	-1.278	0.004

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 : 0.027 / 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

Sort

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	0.011	0.017	3.873	-1.016	1.242	-0.005	-1.080	-1.173	0.004
4	A	4	SER	0	0.096	0.058	6.094	0.403	0.403	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.018	-0.029	9.457	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.898	-0.944	12.524	-0.581	-0.581	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.863	-0.948	8.081	-1.087	-1.087	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.032	-0.019	8.505	-0.100	-0.100	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.025	0.023	10.174	0.097	0.097	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.871	0.944	12.293	0.610	0.610	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.890	0.929	7.392	1.023	1.023	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.014	-0.001	10.743	0.101	0.101	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.001	-0.015	12.853	0.139	0.139	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.835	-0.890	12.632	-0.475	-0.475	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.054	-0.014	9.949	0.099	0.099	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.000	0.003	13.929	0.088	0.088	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.001	-0.001	17.315	0.079	0.079	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.069	-0.033	15.781	0.060	0.060	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.079	-0.031	17.571	0.076	0.076	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.015	0.017	21.035	0.012	0.012	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.045	-0.033	19.125	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.037	0.022	14.361	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.080	-0.034	14.855	0.055	0.055	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.091	0.020	13.790	-0.125	-0.125	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.901	0.949	13.492	0.525	0.525	0.000	0.000	0.000	0.000
26	A	33	CAS	0	0.017	0.027	13.345	-0.168	-0.168	0.000	0.000	0.000	0.000
27	A	34	ASN	0	-0.017	0.003	14.434	0.044	0.044	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.056	0.030	15.394	-0.074	-0.074	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.011	-0.013	12.764	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.928	-0.960	16.134	-0.326	-0.326	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.944	-0.969	14.130	-0.400	-0.400	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.028	-0.006	17.060	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-1.010	-0.970	16.642	-0.244	-0.244	0.000	0.000	0.000	0.000
34	A	41	GLY	0	0.034	0.026	18.981	0.038	0.038	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.098	-0.059	20.465	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.054	-0.024	21.460	0.021	0.021	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.012	0.002	19.527	0.002	0.002	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.006	-0.007	15.748	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.033	-0.027	15.537	0.032	0.032	0.000	0.000	0.000	0.000
40	A	47	LEU	0	-0.001	0.025	8.447	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	48	ILE	0	-0.007	-0.007	11.416	0.150	0.150	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.831	0.900	8.949	0.523	0.523	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.035	0.014	9.317	0.295	0.295	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.887	0.952	9.489	0.129	0.129	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.039	0.015	11.707	0.096	0.096	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.080	0.037	14.337	0.015	0.015	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.035	-0.029	15.535	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.004	0.026	11.493	0.055	0.055	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.905	-0.962	5.588	-0.889	-0.889	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.818	0.895	3.990	2.981	3.070	-0.001	-0.011	-0.077	0.000
51	A	58	ILE	0	0.073	0.068	5.070	-1.045	-1.013	-0.001	-0.004	-0.028	0.000
52	A	59	SER	0	-0.039	-0.057	5.436	0.659	0.659	0.000	0.000	0.000	0.000
53	A	60	THR	0	0.014	0.003	6.588	-0.667	-0.667	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.048	0.019	8.829	0.122	0.122	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.013	0.015	11.703	0.013	0.013	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.767	-0.898	15.245	-0.446	-0.446	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.000	-0.006	17.863	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.837	-0.925	21.438	-0.291	-0.291	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.030	-0.010	17.102	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	67	PHE	0	-0.024	-0.018	18.313	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.016	-0.009	21.168	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.860	-0.922	21.230	-0.359	-0.359	0.000	0.000	0.000	0.000
63	A	70	PHE	0	0.009	0.022	13.819	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.003	-0.021	17.964	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.001	0.014	20.745	0.013	0.013	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.002	-0.019	19.028	0.022	0.022	0.000	0.000	0.000	0.000
67	A	74	TYR	0	-0.052	-0.047	15.036	0.005	0.005	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.001	0.002	18.931	0.016	0.016	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.862	-0.918	21.999	-0.274	-0.274	0.000	0.000	0.000	0.000
70	A	77	VAL	0	-0.007	0.004	16.553	0.024	0.024	0.000	0.000	0.000	0.000
71	A	78	CAS	0	-0.038	-0.030	19.896	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.809	0.894	21.187	0.323	0.323	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.003	-0.002	23.680	0.026	0.026	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.026	-0.029	19.244	0.027	0.027	0.000	0.000	0.000	0.000
75	A	82	ILE	0	-0.045	-0.002	22.688	0.014	0.014	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.062	-0.012	25.564	0.024	0.024	0.000	0.000	0.000	0.000

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