FMO DATABASE

FMODB ID: 82VQY

Calculation Name: 4GEH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GEH

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BUL8

Base Structure: X-ray

Registration Date: 2023-06-19

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-335702.815114
FMO2-HF: Nuclear repulsion	309232.264593
FMO2-HF: Total energy	-26470.550522
FMO2-MP2: Total energy	-26544.437891

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:345:ASP)

Summations of interaction energy for fragment #1(B:345:ASP)

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.
3.779	6.925	-0.012	-1.463	-1.67	0.004

Interaction energy analysis for fragmet #1(B:345:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.891 / q_NPA : -0.945

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	347	VAL	0	-0.052	-0.031	3.831	-10.412	-7.613	-0.010	-1.446	-1.343	0.004
4	B	348	GLN	0	-0.054	-0.039	4.766	-2.671	-2.473	-0.001	-0.012	-0.185	0.000
5	B	349	THR	0	-0.016	-0.040	4.542	3.770	3.919	-0.001	-0.005	-0.142	0.000
6	B	350	LEU	0	0.100	0.092	6.818	1.794	1.794	0.000	0.000	0.000	0.000
7	B	351	SER	0	-0.004	-0.034	9.313	-2.503	-2.503	0.000	0.000	0.000	0.000
8	B	352	CYS	0	0.002	0.039	12.032	0.680	0.680	0.000	0.000	0.000	0.000
9	B	353	LEU	0	0.079	0.042	13.900	0.201	0.201	0.000	0.000	0.000	0.000
10	B	354	SER	0	0.047	0.028	11.000	-0.562	-0.562	0.000	0.000	0.000	0.000
11	B	355	MET	0	-0.055	-0.018	7.515	1.216	1.216	0.000	0.000	0.000	0.000
12	B	356	ILE	0	-0.008	-0.013	11.128	0.375	0.375	0.000	0.000	0.000	0.000
13	B	357	ILE	0	-0.026	-0.013	14.185	-0.732	-0.732	0.000	0.000	0.000	0.000
14	B	358	THR	0	0.011	0.011	14.865	-0.267	-0.267	0.000	0.000	0.000	0.000
15	B	359	PRO	0	0.009	0.019	12.704	-0.941	-0.941	0.000	0.000	0.000	0.000
16	B	360	ALA	0	0.059	0.036	15.735	-0.754	-0.754	0.000	0.000	0.000	0.000
17	B	361	PHE	0	-0.011	-0.030	18.293	-0.919	-0.919	0.000	0.000	0.000	0.000
18	B	362	ALA	0	-0.005	-0.002	18.189	-0.771	-0.771	0.000	0.000	0.000	0.000
19	B	363	GLU	-1	-0.898	-0.956	16.676	17.111	17.111	0.000	0.000	0.000	0.000
20	B	364	LEU	0	-0.076	-0.032	20.569	-0.750	-0.750	0.000	0.000	0.000	0.000
21	B	365	LYS	1	0.822	0.920	22.886	-13.278	-13.278	0.000	0.000	0.000	0.000
22	B	366	GLN	0	-0.036	-0.022	20.863	0.134	0.134	0.000	0.000	0.000	0.000
23	B	367	GLN	0	-0.076	-0.022	24.586	-0.505	-0.505	0.000	0.000	0.000	0.000
24	B	368	ASP	-1	-0.920	-0.960	26.836	9.213	9.213	0.000	0.000	0.000	0.000
25	B	369	GLU	-1	-0.813	-0.903	25.325	11.640	11.640	0.000	0.000	0.000	0.000
26	B	370	ASN	0	-0.067	-0.028	29.056	-0.011	-0.011	0.000	0.000	0.000	0.000
27	B	371	ASN	0	-0.030	-0.018	31.598	-0.474	-0.474	0.000	0.000	0.000	0.000
28	B	372	ALA	0	0.025	0.007	31.923	0.224	0.224	0.000	0.000	0.000	0.000
29	B	373	SER	0	-0.003	0.000	33.071	0.122	0.122	0.000	0.000	0.000	0.000
30	B	374	ARG	1	0.858	0.916	27.243	-10.814	-10.814	0.000	0.000	0.000	0.000
31	B	375	ASN	0	0.050	0.010	28.450	0.398	0.398	0.000	0.000	0.000	0.000
32	B	376	GLN	0	0.003	0.014	28.574	0.157	0.157	0.000	0.000	0.000	0.000
33	B	377	ALA	0	-0.023	-0.013	30.430	0.125	0.125	0.000	0.000	0.000	0.000
34	B	378	ILE	0	-0.022	-0.007	24.654	0.185	0.185	0.000	0.000	0.000	0.000
35	B	379	GLU	-1	-0.838	-0.922	25.787	11.775	11.775	0.000	0.000	0.000	0.000
36	B	380	GLU	-1	-0.890	-0.935	26.590	9.498	9.498	0.000	0.000	0.000	0.000
37	B	381	LEU	0	0.000	0.010	25.581	0.044	0.044	0.000	0.000	0.000	0.000
38	B	382	GLU	-1	-0.818	-0.935	20.386	14.318	14.318	0.000	0.000	0.000	0.000
39	B	383	LYS	1	0.859	0.930	23.314	-9.703	-9.703	0.000	0.000	0.000	0.000
40	B	384	SER	0	-0.034	-0.028	25.522	-0.126	-0.126	0.000	0.000	0.000	0.000
41	B	385	ILE	0	-0.031	-0.009	21.090	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	386	ALA	0	0.014	0.006	21.636	0.276	0.276	0.000	0.000	0.000	0.000
43	B	387	VAL	0	-0.028	-0.008	22.597	0.003	0.003	0.000	0.000	0.000	0.000
44	B	388	ALA	0	-0.013	-0.008	24.755	-0.140	-0.140	0.000	0.000	0.000	0.000
45	B	389	GLU	-1	-0.791	-0.876	18.427	15.499	15.499	0.000	0.000	0.000	0.000
46	B	390	ALA	0	-0.046	-0.024	22.090	0.169	0.169	0.000	0.000	0.000	0.000
47	B	391	ALA	0	-0.026	-0.002	23.587	-0.195	-0.195	0.000	0.000	0.000	0.000
48	B	392	CYS	0	-0.060	-0.031	23.752	-0.347	-0.347	0.000	0.000	0.000	0.000
49	B	393	PRO	0	0.051	0.036	19.715	0.446	0.446	0.000	0.000	0.000	0.000
50	B	394	GLY	0	-0.005	-0.011	18.203	-0.122	-0.122	0.000	0.000	0.000	0.000
51	B	395	ILE	0	-0.014	-0.004	19.265	0.204	0.204	0.000	0.000	0.000	0.000
52	B	396	THR	0	0.018	-0.026	18.309	-0.286	-0.286	0.000	0.000	0.000	0.000
53	B	397	ASP	-1	-0.884	-0.966	15.934	17.842	17.842	0.000	0.000	0.000	0.000
54	B	398	LYS	1	0.847	0.918	17.804	-15.439	-15.439	0.000	0.000	0.000	0.000
55	B	399	MET	0	-0.034	-0.009	21.192	-0.581	-0.581	0.000	0.000	0.000	0.000
56	B	400	VAL	0	0.038	0.012	17.021	-0.375	-0.375	0.000	0.000	0.000	0.000
57	B	401	LYS	1	0.868	0.925	19.223	-14.587	-14.587	0.000	0.000	0.000	0.000
58	B	402	LYS	1	0.941	0.971	20.498	-12.262	-12.262	0.000	0.000	0.000	0.000
59	B	403	LEU	0	-0.007	0.008	22.214	-0.473	-0.473	0.000	0.000	0.000	0.000
60	B	404	ILE	0	0.025	-0.001	18.614	-0.404	-0.404	0.000	0.000	0.000	0.000
61	B	405	GLU	-1	-0.869	-0.925	22.030	13.298	13.298	0.000	0.000	0.000	0.000
62	B	406	LYS	1	0.941	0.971	24.233	-10.627	-10.627	0.000	0.000	0.000	0.000
63	B	407	PHE	0	0.013	0.003	24.364	-0.424	-0.424	0.000	0.000	0.000	0.000
64	B	408	GLN	0	-0.009	0.003	19.735	-0.564	-0.564	0.000	0.000	0.000	0.000
65	B	409	LYS	1	0.867	0.929	23.633	-13.450	-13.450	0.000	0.000	0.000	0.000
66	B	410	CYS	0	-0.019	0.018	28.167	-0.458	-0.458	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:345:ASP)