FMO DATABASE

FMODB ID: G6Q71

Calculation Name: 1AVY-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVY

Chain ID: B

ChEMBL ID:

UniProt ID: P10104

Base Structure: X-ray

Registration Date: 2023-06-21

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	54
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-203087.397308
FMO2-HF: Nuclear repulsion	182739.837921
FMO2-HF: Total energy	-20347.559387
FMO2-MP2: Total energy	-20408.288864

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:432:VAL)

Summations of interaction energy for fragment #1(B:432:VAL)

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.
-8.308	-3.14	0.729	-2.163	-3.734	0.004

Interaction energy analysis for fragmet #1(B:432:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.091 / q_NPA : 0.036

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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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	434	GLN	0	0.033	0.032	3.021	-5.151	-2.218	0.043	-1.307	-1.669	0.005
4	B	435	GLU	-1	-0.865	-0.939	2.572	-3.125	-2.045	0.480	-0.459	-1.102	-0.001
5	B	436	VAL	0	-0.032	-0.013	2.743	-0.496	0.512	0.207	-0.392	-0.823	0.000
6	B	437	ASN	0	-0.110	-0.104	5.160	0.077	0.224	-0.001	-0.005	-0.140	0.000
7	B	438	THR	0	0.023	0.025	7.838	0.033	0.033	0.000	0.000	0.000	0.000
8	B	439	ALA	0	0.049	0.028	7.707	0.070	0.070	0.000	0.000	0.000	0.000
9	B	440	LYS	1	0.912	0.947	8.830	0.229	0.229	0.000	0.000	0.000	0.000
10	B	441	GLY	0	0.021	0.020	10.859	0.041	0.041	0.000	0.000	0.000	0.000
11	B	442	ASN	0	0.024	-0.002	12.838	0.051	0.051	0.000	0.000	0.000	0.000
12	B	443	ILE	0	-0.006	0.011	11.486	0.006	0.006	0.000	0.000	0.000	0.000
13	B	444	SER	0	0.008	0.006	14.995	0.023	0.023	0.000	0.000	0.000	0.000
14	B	445	SER	0	-0.006	0.009	17.181	0.017	0.017	0.000	0.000	0.000	0.000
15	B	446	LEU	0	0.038	0.035	16.120	0.004	0.004	0.000	0.000	0.000	0.000
16	B	447	GLN	0	-0.047	-0.045	17.986	0.015	0.015	0.000	0.000	0.000	0.000
17	B	448	GLY	0	-0.010	0.005	20.680	0.011	0.011	0.000	0.000	0.000	0.000
18	B	449	ASP	-1	-0.892	-0.954	22.528	-0.090	-0.090	0.000	0.000	0.000	0.000
19	B	450	VAL	0	-0.074	-0.052	22.544	0.003	0.003	0.000	0.000	0.000	0.000
20	B	451	GLN	0	0.012	0.006	24.872	0.005	0.005	0.000	0.000	0.000	0.000
21	B	452	ALA	0	0.019	0.016	26.701	0.005	0.005	0.000	0.000	0.000	0.000
22	B	453	LEU	0	-0.043	-0.036	26.557	0.003	0.003	0.000	0.000	0.000	0.000
23	B	454	GLN	0	-0.071	-0.031	27.159	0.005	0.005	0.000	0.000	0.000	0.000
24	B	455	GLU	-1	-0.944	-0.963	30.598	-0.039	-0.039	0.000	0.000	0.000	0.000
25	B	456	ALA	0	-0.066	-0.017	32.761	0.004	0.004	0.000	0.000	0.000	0.000
26	B	457	GLY	0	-0.004	0.007	34.537	0.003	0.003	0.000	0.000	0.000	0.000
27	B	458	TYR	0	-0.043	-0.018	32.424	0.003	0.003	0.000	0.000	0.000	0.000
28	B	459	ILE	0	-0.012	-0.020	37.489	0.001	0.001	0.000	0.000	0.000	0.000
29	B	460	PRO	0	-0.017	-0.010	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
30	B	461	GLU	-1	-0.915	-0.959	40.190	-0.048	-0.048	0.000	0.000	0.000	0.000
31	B	462	ALA	0	-0.031	-0.001	42.671	0.001	0.001	0.000	0.000	0.000	0.000
32	B	463	PRO	0	0.019	-0.002	46.240	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	464	ARG	1	0.935	0.965	43.479	0.053	0.053	0.000	0.000	0.000	0.000
34	B	465	ASP	-1	-0.792	-0.895	49.134	-0.035	-0.035	0.000	0.000	0.000	0.000
35	B	466	GLY	0	-0.019	-0.002	52.765	0.001	0.001	0.000	0.000	0.000	0.000
36	B	467	GLN	0	-0.054	-0.011	54.234	0.003	0.003	0.000	0.000	0.000	0.000
37	B	468	ALA	0	0.002	0.004	53.517	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	469	TYR	0	-0.048	-0.056	50.558	0.002	0.002	0.000	0.000	0.000	0.000
39	B	470	VAL	0	-0.013	-0.001	51.772	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	471	ARG	1	0.926	0.966	43.735	0.036	0.036	0.000	0.000	0.000	0.000
41	B	472	LYS	1	0.925	0.958	49.906	0.022	0.022	0.000	0.000	0.000	0.000
42	B	473	ASP	-1	-0.887	-0.946	49.748	-0.022	-0.022	0.000	0.000	0.000	0.000
43	B	474	GLY	0	-0.006	0.001	45.691	0.000	0.000	0.000	0.000	0.000	0.000
44	B	475	GLU	-1	-0.965	-0.977	45.654	-0.031	-0.031	0.000	0.000	0.000	0.000
45	B	476	TRP	0	-0.048	-0.019	44.617	0.002	0.002	0.000	0.000	0.000	0.000
46	B	477	VAL	0	0.034	0.025	49.354	0.001	0.001	0.000	0.000	0.000	0.000
47	B	478	LEU	0	0.040	0.013	53.180	0.000	0.000	0.000	0.000	0.000	0.000
48	B	479	LEU	0	0.041	0.010	55.888	0.001	0.001	0.000	0.000	0.000	0.000
49	B	480	SER	0	-0.025	-0.025	57.298	0.001	0.001	0.000	0.000	0.000	0.000
50	B	481	THR	0	0.023	0.017	58.796	0.001	0.001	0.000	0.000	0.000	0.000
51	B	482	PHE	0	-0.023	-0.027	56.610	0.001	0.001	0.000	0.000	0.000	0.000
52	B	483	LEU	0	-0.084	-0.025	61.215	0.000	0.000	0.000	0.000	0.000	0.000
53	B	484	SER	0	0.007	0.011	63.997	0.001	0.001	0.000	0.000	0.000	0.000
54	B	485	PRO	0	-0.032	-0.004	65.197	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:432:VAL)