FMO DATABASE

FMODB ID: LJ189

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

Total energy (hartree)

FMO2-HF: Electronic energy	-482413.863325
FMO2-HF: Nuclear repulsion	447889.572839
FMO2-HF: Total energy	-34524.290486
FMO2-MP2: Total energy	-34611.671099

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.
-0.855	1.664	-0.015	-1.131	-1.374	0.005

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 : 0.022 / q_NPA : 0.003

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	0.032	3.795	-1.562	0.894	-0.014	-1.124	-1.319	0.005
4	A	4	SER	0	0.080	0.053	6.163	0.571	0.571	0.000	0.000	0.000	0.000
5	A	5	ASN	0	0.031	-0.022	9.523	0.002	0.002	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.908	-0.953	12.381	-0.682	-0.682	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.893	-0.952	7.844	-1.243	-1.243	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.041	-0.026	7.904	0.007	0.007	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.024	0.008	9.661	0.147	0.147	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.906	0.967	11.922	0.698	0.698	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.878	0.916	7.478	0.991	0.991	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.024	0.004	10.764	0.132	0.132	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.019	0.004	12.517	0.145	0.145	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.833	-0.894	12.842	-0.491	-0.491	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.066	-0.018	9.583	0.110	0.110	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.021	-0.013	13.726	0.082	0.082	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.032	-0.012	17.120	0.055	0.055	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.072	-0.040	15.886	0.055	0.055	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.036	0.001	17.751	0.071	0.071	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.014	0.000	21.144	0.011	0.011	0.000	0.000	0.000	0.000
21	A	28	TYR	0	-0.057	-0.035	18.813	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	29	LEU	0	0.057	0.031	14.004	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.091	-0.021	14.887	0.042	0.042	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.105	0.027	13.679	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	32	LYS	1	0.880	0.944	13.203	0.343	0.343	0.000	0.000	0.000	0.000
26	A	33	CAS	0	0.007	0.015	13.441	-0.142	-0.142	0.000	0.000	0.000	0.000
27	A	34	ASN	0	-0.010	0.011	13.969	0.068	0.068	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.054	0.032	14.988	-0.080	-0.080	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.025	-0.030	12.407	0.007	0.007	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.914	-0.960	15.648	-0.288	-0.288	0.000	0.000	0.000	0.000
31	A	38	GLU	-1	-0.927	-0.957	14.298	-0.446	-0.446	0.000	0.000	0.000	0.000
32	A	39	GLY	0	0.008	-0.015	16.835	-0.060	-0.060	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.990	-0.968	16.666	-0.315	-0.315	0.000	0.000	0.000	0.000
34	A	41	GLY	0	0.043	0.038	18.637	0.040	0.040	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.086	-0.056	20.226	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.066	-0.023	21.395	0.027	0.027	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.014	0.006	19.643	0.009	0.009	0.000	0.000	0.000	0.000
38	A	45	SER	0	-0.013	-0.009	15.828	-0.036	-0.036	0.000	0.000	0.000	0.000
39	A	46	VAL	0	-0.013	-0.009	15.223	0.034	0.034	0.000	0.000	0.000	0.000
40	A	47	LEU	0	-0.020	0.012	8.064	-0.125	-0.125	0.000	0.000	0.000	0.000
41	A	48	ILE	0	0.019	0.004	11.371	0.159	0.159	0.000	0.000	0.000	0.000
42	A	49	ARG	1	0.788	0.875	8.665	0.282	0.282	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.073	0.039	9.101	0.233	0.233	0.000	0.000	0.000	0.000
44	A	51	LYS	1	0.938	0.969	9.354	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.054	0.027	11.604	0.066	0.066	0.000	0.000	0.000	0.000
46	A	53	GLY	0	0.042	0.018	14.046	0.027	0.027	0.000	0.000	0.000	0.000
47	A	54	ALA	0	-0.035	-0.031	14.694	0.006	0.006	0.000	0.000	0.000	0.000
48	A	55	ALA	0	-0.002	0.029	11.008	0.078	0.078	0.000	0.000	0.000	0.000
49	A	56	GLU	-1	-0.912	-0.960	5.984	0.234	0.234	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.849	0.914	4.306	1.049	1.112	-0.001	-0.007	-0.055	0.000
51	A	58	ILE	0	0.022	0.022	4.820	-0.345	-0.345	0.000	0.000	0.000	0.000
52	A	59	SER	0	-0.036	-0.041	4.860	0.932	0.932	0.000	0.000	0.000	0.000
53	A	60	THR	0	0.033	0.006	6.234	-0.666	-0.666	0.000	0.000	0.000	0.000
54	A	61	VAL	0	0.051	0.019	8.774	0.216	0.216	0.000	0.000	0.000	0.000
55	A	62	VAL	0	-0.024	0.005	11.341	0.007	0.007	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.793	-0.905	14.786	-0.508	-0.508	0.000	0.000	0.000	0.000
57	A	64	LEU	0	0.014	-0.002	17.505	0.012	0.012	0.000	0.000	0.000	0.000
58	A	65	ASP	-1	-0.847	-0.926	20.992	-0.334	-0.334	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.027	-0.015	17.175	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	67	PHE	0	-0.021	-0.013	17.977	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	68	THR	0	-0.007	-0.007	20.936	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.869	-0.925	21.318	-0.386	-0.386	0.000	0.000	0.000	0.000
63	A	70	PHE	0	0.019	0.012	13.381	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	71	PHE	0	-0.008	-0.034	17.633	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.023	0.005	20.324	0.023	0.023	0.000	0.000	0.000	0.000
66	A	73	SER	0	0.000	-0.012	18.493	0.024	0.024	0.000	0.000	0.000	0.000
67	A	74	TYR	0	-0.066	-0.049	14.472	0.005	0.005	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.005	-0.006	18.427	0.019	0.019	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.886	-0.920	21.316	-0.285	-0.285	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.018	0.011	16.058	0.030	0.030	0.000	0.000	0.000	0.000
71	A	78	CAS	0	-0.031	-0.018	19.437	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	LYS	1	0.833	0.897	20.606	0.323	0.323	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.023	-0.007	22.807	0.027	0.027	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.038	-0.031	18.833	0.031	0.031	0.000	0.000	0.000	0.000
75	A	82	ILE	0	-0.052	-0.003	22.300	0.023	0.023	0.000	0.000	0.000	0.000
76	A	83	VAL	0	-0.025	0.004	25.133	0.021	0.021	0.000	0.000	0.000	0.000

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