FMO DATABASE

FMODB ID: MVK8Z

Calculation Name: 4W2Q-B-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4W2Q

Chain ID: B

ChEMBL ID:
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UniProt ID: P27588

Base Structure: X-ray

Registration Date: 2023-09-20

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-400580.836023
FMO2-HF: Nuclear repulsion	373622.297875
FMO2-HF: Total energy	-26958.538148
FMO2-MP2: Total energy	-27037.269045

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(B:629:GLY)

Summations of interaction energy for fragment #1(B:629:GLY)

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.
0.577	2.36	-0.011	-1.055	-0.718	0.004

Interaction energy analysis for fragmet #1(B:629:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.025

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	B	631	SER	0	-0.060	-0.039	3.867	0.105	1.888	-0.011	-1.055	-0.718	0.004
4	B	632	TRP	0	0.018	0.018	7.169	-0.080	-0.080	0.000	0.000	0.000	0.000
5	B	633	PRO	0	0.032	0.021	10.729	0.117	0.117	0.000	0.000	0.000	0.000
6	B	634	GLN	0	-0.024	-0.013	9.932	0.027	0.027	0.000	0.000	0.000	0.000
7	B	635	ARG	1	0.947	0.976	11.673	0.449	0.449	0.000	0.000	0.000	0.000
8	B	636	VAL	0	0.002	0.004	12.863	-0.116	-0.116	0.000	0.000	0.000	0.000
9	B	637	VAL	0	0.037	0.012	15.598	0.074	0.074	0.000	0.000	0.000	0.000
10	B	638	THR	0	-0.021	0.005	17.981	-0.028	-0.028	0.000	0.000	0.000	0.000
11	B	639	LYS	1	0.969	0.964	20.645	0.337	0.337	0.000	0.000	0.000	0.000
12	B	640	LYS	1	0.876	0.945	22.786	0.213	0.213	0.000	0.000	0.000	0.000
13	B	641	GLY	0	0.028	0.020	21.792	0.017	0.017	0.000	0.000	0.000	0.000
14	B	642	ARG	1	0.754	0.837	22.650	0.199	0.199	0.000	0.000	0.000	0.000
15	B	643	THR	0	0.035	0.021	19.191	-0.032	-0.032	0.000	0.000	0.000	0.000
16	B	644	PHE	0	0.014	0.006	18.581	0.025	0.025	0.000	0.000	0.000	0.000
17	B	645	LEU	0	-0.088	-0.044	14.463	-0.056	-0.056	0.000	0.000	0.000	0.000
18	B	646	TYR	0	0.030	0.051	14.832	0.070	0.070	0.000	0.000	0.000	0.000
19	B	647	PRO	0	0.026	-0.009	15.045	-0.079	-0.079	0.000	0.000	0.000	0.000
20	B	648	ASN	0	0.060	0.000	17.684	0.008	0.008	0.000	0.000	0.000	0.000
21	B	649	ASP	-1	-0.767	-0.881	20.011	-0.261	-0.261	0.000	0.000	0.000	0.000
22	B	650	LEU	0	-0.031	-0.020	20.978	0.019	0.019	0.000	0.000	0.000	0.000
23	B	651	LEU	0	-0.017	-0.003	21.036	0.010	0.010	0.000	0.000	0.000	0.000
24	B	652	GLN	0	-0.057	-0.012	23.408	0.035	0.035	0.000	0.000	0.000	0.000
25	B	653	THR	0	0.058	0.019	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	654	ASN	0	0.019	0.021	29.805	0.008	0.008	0.000	0.000	0.000	0.000
27	B	655	PRO	0	0.025	0.013	28.329	-0.014	-0.014	0.000	0.000	0.000	0.000
28	B	656	PRO	0	-0.007	-0.014	24.042	0.009	0.009	0.000	0.000	0.000	0.000
29	B	657	GLU	-1	-0.887	-0.944	26.193	-0.122	-0.122	0.000	0.000	0.000	0.000
30	B	658	SER	0	-0.033	-0.015	23.284	0.011	0.011	0.000	0.000	0.000	0.000
31	B	659	LEU	0	-0.015	-0.009	24.983	0.003	0.003	0.000	0.000	0.000	0.000
32	B	660	ILE	0	0.011	0.008	28.287	0.010	0.010	0.000	0.000	0.000	0.000
33	B	661	THR	0	0.023	0.003	29.248	0.011	0.011	0.000	0.000	0.000	0.000
34	B	662	ALA	0	0.022	0.010	28.802	0.007	0.007	0.000	0.000	0.000	0.000
35	B	663	LEU	0	-0.043	-0.020	30.872	0.006	0.006	0.000	0.000	0.000	0.000
36	B	664	VAL	0	-0.019	-0.009	33.825	0.008	0.008	0.000	0.000	0.000	0.000
37	B	665	GLU	-1	-0.939	-0.971	32.862	-0.090	-0.090	0.000	0.000	0.000	0.000
38	B	666	GLU	-1	-0.874	-0.895	30.144	-0.152	-0.152	0.000	0.000	0.000	0.000
39	B	667	TYR	0	-0.055	-0.062	30.312	0.001	0.001	0.000	0.000	0.000	0.000
40	B	668	GLN	0	-0.049	-0.003	35.995	0.007	0.007	0.000	0.000	0.000	0.000
41	B	669	ASN	0	0.027	0.017	37.725	0.009	0.009	0.000	0.000	0.000	0.000
42	B	670	PRO	0	0.037	-0.005	38.086	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	671	VAL	0	-0.008	0.014	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	672	SER	0	0.065	0.007	37.120	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	673	ALA	0	-0.042	-0.008	35.102	-0.008	-0.008	0.000	0.000	0.000	0.000
46	B	674	LYS	1	0.846	0.910	35.864	0.090	0.090	0.000	0.000	0.000	0.000
47	B	675	GLU	-1	-0.834	-0.906	38.462	-0.108	-0.108	0.000	0.000	0.000	0.000
48	B	676	LEU	0	0.008	0.005	30.497	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	677	GLN	0	-0.054	-0.048	34.223	0.001	0.001	0.000	0.000	0.000	0.000
50	B	678	ALA	0	-0.031	0.006	35.462	0.002	0.002	0.000	0.000	0.000	0.000
51	B	679	ASP	-1	-0.837	-0.918	36.004	-0.126	-0.126	0.000	0.000	0.000	0.000
52	B	680	TRP	0	-0.047	-0.033	26.195	-0.015	-0.015	0.000	0.000	0.000	0.000
53	B	681	PRO	0	-0.072	-0.040	31.941	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	682	ASP	-1	-0.898	-0.943	33.394	-0.130	-0.130	0.000	0.000	0.000	0.000
55	B	683	MET	0	-0.081	-0.007	30.433	-0.004	-0.004	0.000	0.000	0.000	0.000
56	B	684	SER	0	0.014	-0.031	30.119	-0.016	-0.016	0.000	0.000	0.000	0.000
57	B	685	PHE	0	-0.015	-0.027	20.292	-0.018	-0.018	0.000	0.000	0.000	0.000
58	B	686	ASP	-1	-0.886	-0.944	25.351	-0.324	-0.324	0.000	0.000	0.000	0.000
59	B	687	GLU	-1	-0.823	-0.873	26.785	-0.197	-0.197	0.000	0.000	0.000	0.000
60	B	688	ARG	1	0.797	0.886	26.380	0.206	0.206	0.000	0.000	0.000	0.000
61	B	689	ARG	1	0.915	0.954	18.067	0.500	0.500	0.000	0.000	0.000	0.000
62	B	690	HIS	0	-0.020	-0.011	24.368	-0.027	-0.027	0.000	0.000	0.000	0.000
63	B	691	VAL	0	0.044	0.023	26.759	0.003	0.003	0.000	0.000	0.000	0.000
64	B	692	ALA	0	0.013	0.006	23.542	0.003	0.003	0.000	0.000	0.000	0.000
65	B	693	MET	0	-0.066	-0.041	19.173	-0.012	-0.012	0.000	0.000	0.000	0.000
66	B	694	ASN	0	-0.070	-0.028	23.603	-0.006	-0.006	0.000	0.000	0.000	0.000
67	B	695	LEU	0	0.004	0.044	26.394	0.028	0.028	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:629:GLY)