FMO DATABASE

FMODB ID: R9QN8

Calculation Name: 4WP2-A-Xray372

Preferred Name:

Target Type:

Ligand Name: s-(dimethylarsenic)cysteine

ligand 3-letter code: CAS

PDB ID: 4WP2

Chain ID: A

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

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	61
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-337599.4286
FMO2-HF: Nuclear repulsion	311415.619089
FMO2-HF: Total energy	-26183.809511
FMO2-MP2: Total energy	-26252.535087

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:597:SER)

Summations of interaction energy for fragment #1(A:597: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.
-13.271	-7.31	3.232	-3.995	-5.198	0.032

Interaction energy analysis for fragmet #1(A:597:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / q_NPA : 0.034

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	599	ALA	0	0.004	0.007	2.251	-7.514	-3.809	2.952	-3.086	-3.571	0.024
4	A	600	ALA	0	0.028	0.017	2.796	-5.075	-3.050	0.281	-0.870	-1.436	0.008
5	A	601	THR	0	0.041	0.015	4.381	-0.416	-0.185	-0.001	-0.039	-0.191	0.000
6	A	602	LYS	1	0.947	0.974	6.377	-0.604	-0.604	0.000	0.000	0.000	0.000
7	A	603	ALA	0	0.024	0.017	7.231	-0.081	-0.081	0.000	0.000	0.000	0.000
8	A	604	GLN	0	-0.027	-0.005	8.359	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	605	LEU	0	0.007	0.006	10.493	0.052	0.052	0.000	0.000	0.000	0.000
10	A	606	ILE	0	0.002	-0.006	10.513	0.032	0.032	0.000	0.000	0.000	0.000
11	A	607	ALA	0	-0.015	-0.006	13.013	0.004	0.004	0.000	0.000	0.000	0.000
12	A	608	GLU	-1	-0.770	-0.853	14.698	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	609	VAL	0	0.025	0.005	16.607	0.014	0.014	0.000	0.000	0.000	0.000
14	A	610	SER	0	-0.053	-0.009	17.671	0.005	0.005	0.000	0.000	0.000	0.000
15	A	611	ARG	1	0.842	0.895	18.895	0.150	0.150	0.000	0.000	0.000	0.000
16	A	612	ARG	1	0.883	0.949	20.742	0.116	0.116	0.000	0.000	0.000	0.000
17	A	613	THR	0	0.004	-0.025	21.635	0.010	0.010	0.000	0.000	0.000	0.000
18	A	614	GLY	0	0.034	0.032	23.189	0.007	0.007	0.000	0.000	0.000	0.000
19	A	615	MET	0	-0.011	0.005	21.112	0.010	0.010	0.000	0.000	0.000	0.000
20	A	616	ASN	0	0.067	0.057	20.290	0.000	0.000	0.000	0.000	0.000	0.000
21	A	617	VAL	0	0.052	0.002	14.612	0.003	0.003	0.000	0.000	0.000	0.000
22	A	618	GLU	-1	-0.939	-0.962	16.032	0.160	0.160	0.000	0.000	0.000	0.000
23	A	619	TYR	0	0.073	0.001	17.638	0.014	0.014	0.000	0.000	0.000	0.000
24	A	620	SER	0	-0.024	-0.028	16.865	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	621	GLN	0	-0.007	-0.017	11.648	0.095	0.095	0.000	0.000	0.000	0.000
26	A	622	MET	0	-0.031	0.000	15.552	0.004	0.004	0.000	0.000	0.000	0.000
27	A	623	CAS	0	-0.013	0.027	18.685	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	624	LEU	0	-0.039	-0.013	13.719	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	625	THR	0	-0.063	-0.021	14.047	0.011	0.011	0.000	0.000	0.000	0.000
30	A	626	GLY	0	0.036	0.017	16.409	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	627	ALA	0	0.003	-0.013	19.026	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	628	ALA	0	0.039	0.032	19.104	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	629	ASN	0	-0.033	-0.027	15.407	0.007	0.007	0.000	0.000	0.000	0.000
34	A	630	TRP	0	-0.022	-0.027	11.053	0.027	0.027	0.000	0.000	0.000	0.000
35	A	631	ASN	0	0.001	0.014	15.097	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	632	LEU	0	0.045	0.010	16.790	0.022	0.022	0.000	0.000	0.000	0.000
37	A	633	GLU	-1	-0.870	-0.947	18.361	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	634	LEU	0	-0.016	-0.001	21.310	0.013	0.013	0.000	0.000	0.000	0.000
39	A	635	ALA	0	0.016	0.017	18.805	0.015	0.015	0.000	0.000	0.000	0.000
40	A	636	LEU	0	-0.012	-0.011	20.911	0.011	0.011	0.000	0.000	0.000	0.000
41	A	637	GLN	0	0.019	0.014	23.255	0.011	0.011	0.000	0.000	0.000	0.000
42	A	638	SER	0	-0.028	-0.021	23.469	0.008	0.008	0.000	0.000	0.000	0.000
43	A	639	PHE	0	0.044	0.001	23.710	0.004	0.004	0.000	0.000	0.000	0.000
44	A	640	GLU	-1	-0.986	-0.997	25.589	-0.033	-0.033	0.000	0.000	0.000	0.000
45	A	641	GLN	0	-0.024	-0.007	28.761	0.004	0.004	0.000	0.000	0.000	0.000
46	A	642	GLN	0	-0.012	-0.007	26.041	0.008	0.008	0.000	0.000	0.000	0.000
47	A	643	LYS	1	0.909	0.959	28.431	0.018	0.018	0.000	0.000	0.000	0.000
48	A	644	ALA	0	-0.025	-0.014	29.437	0.002	0.002	0.000	0.000	0.000	0.000
49	A	645	ASN	0	-0.051	-0.024	29.570	0.001	0.001	0.000	0.000	0.000	0.000
50	A	646	VAL	0	-0.039	-0.005	25.477	0.007	0.007	0.000	0.000	0.000	0.000
51	A	647	PRO	0	0.021	0.027	26.582	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	648	PRO	0	0.032	0.005	28.205	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	649	GLU	-1	-0.880	-0.956	27.836	0.033	0.033	0.000	0.000	0.000	0.000
54	A	650	ALA	0	-0.050	-0.012	23.997	0.001	0.001	0.000	0.000	0.000	0.000
55	A	651	PHE	0	-0.069	-0.035	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	652	ILE	0	-0.010	-0.004	20.295	0.001	0.001	0.000	0.000	0.000	0.000
57	A	653	SER	0	-0.062	-0.030	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	654	GLN	0	0.004	-0.002	25.878	0.006	0.006	0.000	0.000	0.000	0.000
59	A	655	PRO	0	0.001	0.008	26.798	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	656	GLN	0	-0.107	-0.056	24.230	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	657	VAL	0	-0.004	0.011	25.476	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:597:SER)