FMO DATABASE

FMODB ID: NNG7Q

Calculation Name: 2IWR-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-dimethylarsinoyl-cysteine

ligand 3-letter code: CAF

PDB ID: 2IWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q99490

Base Structure: X-ray

Registration Date: 2023-09-23

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1866501.805371
FMO2-HF: Nuclear repulsion	1793407.883771
FMO2-HF: Total energy	-73093.9216
FMO2-MP2: Total energy	-73294.229618

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:64:SER)

Summations of interaction energy for fragment #1(A:64:SER)

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.
-1.315	1.141	0.073	-1.27	-1.259	0

Interaction energy analysis for fragmet #1(A:64:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.005

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].
3	A	66	ARG	1	0.962	0.972	3.180	-1.856	0.600	0.073	-1.270	-1.259
4	A	67	SER	0	-0.021	-0.008	5.695	0.250	0.250	0.000	0.000	0.000
5	A	68	ILE	0	0.044	0.030	8.787	0.071	0.071	0.000	0.000	0.000
6	A	69	PRO	0	-0.033	-0.007	12.069	0.028	0.028	0.000	0.000	0.000
7	A	70	GLU	-1	-0.873	-0.936	14.517	-0.369	-0.369	0.000	0.000	0.000
8	A	71	LEU	0	-0.067	-0.035	17.781	0.008	0.008	0.000	0.000	0.000
9	A	72	ARG	1	0.888	0.958	19.376	0.326	0.326	0.000	0.000	0.000
10	A	73	LEU	0	0.018	0.010	24.298	0.010	0.010	0.000	0.000	0.000
11	A	74	GLY	0	0.024	0.008	27.491	0.003	0.003	0.000	0.000	0.000
12	A	75	VAL	0	-0.033	-0.022	30.726	0.003	0.003	0.000	0.000	0.000
13	A	76	LEU	0	0.012	0.012	33.916	0.002	0.002	0.000	0.000	0.000
14	A	77	GLY	0	0.107	0.027	37.457	0.001	0.001	0.000	0.000	0.000
15	A	78	ASP	-1	-0.801	-0.881	40.881	-0.066	-0.066	0.000	0.000	0.000
16	A	79	ALA	0	0.007	0.009	43.027	-0.002	-0.002	0.000	0.000	0.000
17	A	80	ARG	1	0.857	0.916	44.507	0.048	0.048	0.000	0.000	0.000
18	A	81	SER	0	-0.022	-0.019	41.688	0.000	0.000	0.000	0.000	0.000
19	A	82	GLY	0	0.078	0.052	41.787	0.001	0.001	0.000	0.000	0.000
20	A	83	LYS	1	0.862	0.924	37.282	0.083	0.083	0.000	0.000	0.000
21	A	84	SER	0	-0.012	-0.030	36.536	-0.004	-0.004	0.000	0.000	0.000
22	A	85	SER	0	0.014	-0.009	36.541	-0.003	-0.003	0.000	0.000	0.000
23	A	86	LEU	0	-0.037	-0.006	34.745	0.000	0.000	0.000	0.000	0.000
24	A	87	ILE	0	-0.005	-0.006	31.080	-0.004	-0.004	0.000	0.000	0.000
25	A	88	HIS	0	0.034	0.018	32.196	-0.009	-0.009	0.000	0.000	0.000
26	A	89	ARG	1	0.913	0.989	33.289	0.064	0.064	0.000	0.000	0.000
27	A	90	PHE	0	-0.001	-0.008	26.201	-0.002	-0.002	0.000	0.000	0.000
28	A	91	LEU	0	-0.044	-0.024	27.175	-0.006	-0.006	0.000	0.000	0.000
29	A	92	THR	0	-0.018	-0.006	28.695	0.001	0.001	0.000	0.000	0.000
30	A	93	GLY	0	-0.017	0.008	31.327	0.006	0.006	0.000	0.000	0.000
31	A	94	SER	0	-0.083	-0.051	32.979	0.008	0.008	0.000	0.000	0.000
32	A	95	TYR	0	0.016	-0.005	36.317	-0.006	-0.006	0.000	0.000	0.000
33	A	96	GLN	0	0.052	0.029	38.838	0.005	0.005	0.000	0.000	0.000
34	A	97	VAL	0	-0.025	0.009	40.904	-0.004	-0.004	0.000	0.000	0.000
35	A	98	LEU	0	-0.002	0.001	37.981	0.000	0.000	0.000	0.000	0.000
36	A	99	GLU	-1	-0.939	-0.973	42.024	-0.058	-0.058	0.000	0.000	0.000
37	A	100	LYS	1	0.832	0.919	35.825	0.093	0.093	0.000	0.000	0.000
38	A	101	THR	0	-0.066	-0.045	34.038	0.002	0.002	0.000	0.000	0.000
39	A	102	GLU	-1	-0.911	-0.956	35.725	-0.070	-0.070	0.000	0.000	0.000
40	A	103	SER	0	-0.054	-0.024	31.418	0.000	0.000	0.000	0.000	0.000
41	A	104	GLU	-1	-0.816	-0.883	31.386	-0.112	-0.112	0.000	0.000	0.000
42	A	105	GLN	0	-0.049	-0.038	24.510	-0.008	-0.008	0.000	0.000	0.000
43	A	106	TYR	0	0.038	0.028	26.994	0.004	0.004	0.000	0.000	0.000
44	A	107	LYS	1	0.951	0.972	19.142	0.250	0.250	0.000	0.000	0.000
45	A	108	LYS	1	0.889	0.945	22.492	0.152	0.152	0.000	0.000	0.000
46	A	109	GLU	-1	-0.927	-0.952	15.744	-0.409	-0.409	0.000	0.000	0.000
47	A	110	MET	0	-0.037	-0.011	19.403	0.038	0.038	0.000	0.000	0.000
48	A	111	LEU	0	0.007	0.012	16.995	-0.035	-0.035	0.000	0.000	0.000
49	A	112	VAL	0	-0.014	-0.025	19.196	0.027	0.027	0.000	0.000	0.000
50	A	113	ASP	-1	-0.929	-0.962	19.679	-0.184	-0.184	0.000	0.000	0.000
51	A	114	GLY	0	0.002	0.010	18.800	-0.001	-0.001	0.000	0.000	0.000
52	A	115	GLN	0	-0.003	0.001	12.545	0.035	0.035	0.000	0.000	0.000
53	A	116	THR	0	-0.008	-0.004	13.773	0.036	0.036	0.000	0.000	0.000
54	A	117	HIS	0	-0.013	-0.013	14.759	-0.083	-0.083	0.000	0.000	0.000
55	A	118	LEU	0	0.012	0.009	16.541	0.037	0.037	0.000	0.000	0.000
56	A	119	VAL	0	-0.007	-0.010	18.166	-0.002	-0.002	0.000	0.000	0.000
57	A	120	LEU	0	-0.014	-0.010	20.654	0.016	0.016	0.000	0.000	0.000
58	A	121	ILE	0	0.012	-0.002	23.679	0.006	0.006	0.000	0.000	0.000
59	A	122	ARG	1	0.809	0.879	27.473	0.133	0.133	0.000	0.000	0.000
60	A	123	GLU	-1	-0.723	-0.842	30.326	-0.094	-0.094	0.000	0.000	0.000
61	A	124	GLU	-1	-0.789	-0.897	34.003	-0.121	-0.121	0.000	0.000	0.000
62	A	125	ALA	0	0.002	-0.012	36.434	0.004	0.004	0.000	0.000	0.000
63	A	126	GLY	0	0.002	-0.012	39.744	0.005	0.005	0.000	0.000	0.000
64	A	127	ALA	0	-0.057	-0.018	40.221	-0.003	-0.003	0.000	0.000	0.000
65	A	128	PRO	0	-0.008	0.014	36.818	-0.002	-0.002	0.000	0.000	0.000
66	A	129	ASP	-1	-0.799	-0.902	35.103	-0.117	-0.117	0.000	0.000	0.000
67	A	130	ALA	0	0.049	0.006	35.445	-0.006	-0.006	0.000	0.000	0.000
68	A	131	LYS	1	0.892	0.952	28.085	0.170	0.170	0.000	0.000	0.000
69	A	132	PHE	0	0.045	0.040	30.731	-0.015	-0.015	0.000	0.000	0.000
70	A	133	SER	0	-0.035	-0.031	31.094	-0.009	-0.009	0.000	0.000	0.000
71	A	134	GLY	0	-0.009	-0.003	30.401	-0.003	-0.003	0.000	0.000	0.000
72	A	135	TRP	0	-0.126	-0.069	24.750	-0.014	-0.014	0.000	0.000	0.000
73	A	136	ALA	0	0.001	0.000	26.147	-0.016	-0.016	0.000	0.000	0.000
74	A	137	ASP	-1	-0.869	-0.929	22.982	-0.267	-0.267	0.000	0.000	0.000
75	A	138	ALA	0	-0.032	-0.029	26.415	0.007	0.007	0.000	0.000	0.000
76	A	139	VAL	0	-0.010	-0.007	29.075	-0.003	-0.003	0.000	0.000	0.000
77	A	140	ILE	0	-0.009	0.009	30.505	0.005	0.005	0.000	0.000	0.000
78	A	141	PHE	0	0.021	0.003	34.128	0.001	0.001	0.000	0.000	0.000
79	A	142	VAL	0	-0.021	-0.012	37.269	0.001	0.001	0.000	0.000	0.000
80	A	143	PHE	0	-0.016	-0.014	39.868	0.001	0.001	0.000	0.000	0.000
81	A	144	SER	0	0.037	0.001	43.604	0.000	0.000	0.000	0.000	0.000
82	A	145	LEU	0	-0.017	-0.019	45.209	0.001	0.001	0.000	0.000	0.000
83	A	146	GLU	-1	-0.735	-0.806	48.010	-0.046	-0.046	0.000	0.000	0.000
84	A	147	ASP	-1	-0.869	-0.929	49.380	-0.050	-0.050	0.000	0.000	0.000
85	A	148	GLU	-1	-0.703	-0.831	49.736	-0.053	-0.053	0.000	0.000	0.000
86	A	149	ASN	0	-0.007	-0.011	50.757	-0.002	-0.002	0.000	0.000	0.000
87	A	150	SER	0	-0.016	-0.018	45.812	-0.003	-0.003	0.000	0.000	0.000
88	A	151	PHE	0	-0.061	-0.032	45.828	-0.004	-0.004	0.000	0.000	0.000
89	A	152	GLN	0	-0.021	-0.030	46.637	-0.004	-0.004	0.000	0.000	0.000
90	A	153	ALA	0	-0.060	-0.025	45.603	-0.002	-0.002	0.000	0.000	0.000
91	A	154	VAL	0	0.000	0.009	41.349	-0.004	-0.004	0.000	0.000	0.000
92	A	155	SER	0	0.045	0.023	42.884	-0.005	-0.005	0.000	0.000	0.000
93	A	156	ARG	1	0.937	0.981	44.672	0.064	0.064	0.000	0.000	0.000
94	A	157	LEU	0	-0.010	-0.001	40.452	-0.002	-0.002	0.000	0.000	0.000
95	A	158	HIS	0	0.009	0.000	38.484	-0.002	-0.002	0.000	0.000	0.000
96	A	159	GLY	0	0.038	0.022	40.403	-0.004	-0.004	0.000	0.000	0.000
97	A	160	GLN	0	0.004	-0.016	41.642	-0.003	-0.003	0.000	0.000	0.000
98	A	161	LEU	0	0.000	0.005	34.181	-0.003	-0.003	0.000	0.000	0.000
99	A	162	SER	0	-0.018	-0.016	37.369	-0.007	-0.007	0.000	0.000	0.000
100	A	163	SER	0	-0.060	-0.024	38.783	-0.002	-0.002	0.000	0.000	0.000
101	A	164	LEU	0	-0.063	-0.018	37.001	-0.001	-0.001	0.000	0.000	0.000
102	A	165	ARG	1	0.871	0.946	29.815	0.149	0.149	0.000	0.000	0.000
103	A	166	GLY	0	0.008	0.013	34.668	-0.006	-0.006	0.000	0.000	0.000
104	A	167	GLU	-1	-0.941	-0.988	35.664	-0.116	-0.116	0.000	0.000	0.000
105	A	168	GLY	0	-0.014	-0.002	33.586	0.000	0.000	0.000	0.000	0.000
106	A	169	ARG	1	0.931	0.962	26.352	0.185	0.185	0.000	0.000	0.000
107	A	170	GLY	0	0.042	0.039	29.172	-0.010	-0.010	0.000	0.000	0.000
108	A	171	GLY	0	-0.047	-0.028	30.819	0.005	0.005	0.000	0.000	0.000
109	A	172	LEU	0	0.039	0.019	29.848	-0.011	-0.011	0.000	0.000	0.000
110	A	173	ALA	0	-0.030	-0.010	28.827	0.010	0.010	0.000	0.000	0.000
111	A	174	LEU	0	0.032	0.012	30.746	-0.002	-0.002	0.000	0.000	0.000
112	A	175	ALA	0	-0.024	-0.023	33.522	0.001	0.001	0.000	0.000	0.000
113	A	176	LEU	0	-0.017	0.006	35.122	0.000	0.000	0.000	0.000	0.000
114	A	177	VAL	0	0.009	-0.014	36.199	0.001	0.001	0.000	0.000	0.000
115	A	178	GLY	0	0.044	0.029	39.361	0.001	0.001	0.000	0.000	0.000
116	A	179	THR	0	-0.040	-0.043	40.514	0.002	0.002	0.000	0.000	0.000
117	A	180	GLN	0	0.040	-0.035	43.090	0.003	0.003	0.000	0.000	0.000
118	A	181	ASP	-1	-0.592	-0.800	42.836	-0.056	-0.056	0.000	0.000	0.000
119	A	182	ARG	1	0.958	0.974	45.850	0.054	0.054	0.000	0.000	0.000
120	A	183	ILE	0	-0.048	-0.008	48.619	0.002	0.002	0.000	0.000	0.000
121	A	184	SER	0	-0.018	-0.009	51.029	0.001	0.001	0.000	0.000	0.000
122	A	185	ALA	0	0.007	-0.009	54.068	0.000	0.000	0.000	0.000	0.000
123	A	186	SER	0	0.010	-0.002	57.400	0.001	0.001	0.000	0.000	0.000
124	A	187	SER	0	-0.096	-0.049	53.152	0.000	0.000	0.000	0.000	0.000
125	A	188	PRO	0	0.052	0.032	53.828	-0.002	-0.002	0.000	0.000	0.000
126	A	189	ARG	1	0.811	0.866	47.503	0.050	0.050	0.000	0.000	0.000
127	A	190	VAL	0	-0.004	-0.003	52.198	0.002	0.002	0.000	0.000	0.000
128	A	191	VAL	0	-0.033	0.009	48.207	0.000	0.000	0.000	0.000	0.000
129	A	192	GLY	0	0.010	0.003	49.945	0.000	0.000	0.000	0.000	0.000
130	A	193	ASP	-1	-0.856	-0.946	46.717	-0.052	-0.052	0.000	0.000	0.000
131	A	194	ALA	0	-0.034	-0.019	47.515	-0.002	-0.002	0.000	0.000	0.000
132	A	195	ARG	1	0.856	0.899	49.141	0.049	0.049	0.000	0.000	0.000
133	A	196	ALA	0	0.024	0.028	44.838	-0.002	-0.002	0.000	0.000	0.000
134	A	197	ARG	1	0.955	0.972	44.046	0.050	0.050	0.000	0.000	0.000
135	A	198	ALA	0	0.013	0.018	44.668	-0.002	-0.002	0.000	0.000	0.000
136	A	199	LEU	0	0.097	0.060	43.462	-0.002	-0.002	0.000	0.000	0.000
137	A	200	CAF	1	0.039	0.154	38.991	0.077	0.077	0.000	0.000	0.000
138	A	201	ALA	-1	-0.162	-0.245	42.039	-0.079	-0.079	0.000	0.000	0.000
139	A	202	ASP	-1	-0.940	-0.937	42.350	-0.071	-0.071	0.000	0.000	0.000
140	A	203	MET	0	-0.091	-0.047	38.887	-0.003	-0.003	0.000	0.000	0.000
141	A	204	LYS	1	0.965	0.979	37.614	0.083	0.083	0.000	0.000	0.000
142	A	205	ARG	1	0.958	0.976	30.818	0.134	0.134	0.000	0.000	0.000
143	A	206	CYS	0	-0.001	0.037	33.989	-0.007	-0.007	0.000	0.000	0.000
144	A	207	SER	0	0.010	0.006	34.508	0.001	0.001	0.000	0.000	0.000
145	A	208	TYR	0	-0.003	-0.038	36.591	-0.003	-0.003	0.000	0.000	0.000
146	A	209	TYR	0	-0.050	-0.053	33.176	-0.001	-0.001	0.000	0.000	0.000
147	A	210	GLU	-1	-0.737	-0.813	39.115	-0.056	-0.056	0.000	0.000	0.000
148	A	211	THR	0	-0.028	-0.007	37.166	0.001	0.001	0.000	0.000	0.000
149	A	212	CAF	1	-0.202	-0.004	39.973	0.065	0.065	0.000	0.000	0.000
150	A	213	ALA	-1	-0.068	-0.101	38.362	-0.064	-0.064	0.000	0.000	0.000
151	A	214	THR	0	0.053	0.032	39.067	0.001	0.001	0.000	0.000	0.000
152	A	215	TYR	0	-0.022	-0.040	40.373	0.002	0.002	0.000	0.000	0.000
153	A	216	GLY	0	0.008	0.016	36.628	0.000	0.000	0.000	0.000	0.000
154	A	217	LEU	0	-0.017	-0.006	36.137	-0.004	-0.004	0.000	0.000	0.000
155	A	218	ASN	0	0.006	-0.027	35.720	-0.003	-0.003	0.000	0.000	0.000
156	A	219	VAL	0	0.001	0.014	32.777	-0.005	-0.005	0.000	0.000	0.000
157	A	220	ASP	-1	-0.842	-0.934	29.323	-0.106	-0.106	0.000	0.000	0.000
158	A	221	ARG	1	0.849	0.923	29.793	0.072	0.072	0.000	0.000	0.000
159	A	222	VAL	0	0.008	0.023	31.070	-0.006	-0.006	0.000	0.000	0.000
160	A	223	PHE	0	0.022	-0.002	27.778	-0.007	-0.007	0.000	0.000	0.000
161	A	224	GLN	0	-0.030	-0.015	23.692	-0.006	-0.006	0.000	0.000	0.000
162	A	225	GLU	-1	-0.770	-0.865	26.387	-0.111	-0.111	0.000	0.000	0.000
163	A	226	VAL	0	-0.023	-0.009	28.006	-0.006	-0.006	0.000	0.000	0.000
164	A	227	ALA	0	0.025	0.014	23.114	-0.011	-0.011	0.000	0.000	0.000
165	A	228	GLN	0	0.034	0.002	23.124	-0.015	-0.015	0.000	0.000	0.000
166	A	229	LYS	1	0.820	0.898	24.940	0.117	0.117	0.000	0.000	0.000
167	A	230	VAL	0	-0.015	0.006	22.595	-0.002	-0.002	0.000	0.000	0.000
168	A	231	VAL	0	0.007	0.005	19.755	-0.010	-0.010	0.000	0.000	0.000
169	A	232	THR	0	-0.025	-0.026	22.043	-0.010	-0.010	0.000	0.000	0.000
170	A	233	LEU	0	-0.047	-0.007	24.644	0.005	0.005	0.000	0.000	0.000
171	A	234	ARG	1	0.909	0.951	18.308	0.333	0.333	0.000	0.000	0.000
172	A	235	LYS	1	0.953	0.983	19.995	0.215	0.215	0.000	0.000	0.000
173	A	236	GLN	0	-0.028	-0.026	22.202	0.003	0.003	0.000	0.000	0.000
174	A	237	GLN	0	-0.047	-0.027	24.366	-0.006	-0.006	0.000	0.000	0.000
175	A	238	GLN	0	-0.050	-0.004	19.026	0.014	0.014	0.000	0.000	0.000
176	A	239	LEU	0	0.003	0.017	21.824	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:64:SER)