FMO DATABASE

FMODB ID: 89VYY

Calculation Name: 2WUJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUJ

Chain ID: A

ChEMBL ID:

UniProt ID: P71021

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	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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-229397.089491
FMO2-HF: Nuclear repulsion	208835.554169
FMO2-HF: Total energy	-20561.535322
FMO2-MP2: Total energy	-20622.996543

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-6.788	2.042	1.249	-4.339	-5.738	-0.007

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / 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

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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	5	PRO	0	0.062	0.007	3.313	-2.322	1.065	0.027	-1.710	-1.703	0.007
4	A	6	ASN	0	-0.020	-0.020	5.769	0.447	0.447	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.842	-0.885	2.597	-4.148	-1.369	1.089	-1.672	-2.196	-0.013
6	A	8	ILE	0	-0.042	-0.012	3.237	-0.406	0.389	0.039	-0.139	-0.694	0.000
7	A	9	HIS	0	-0.001	-0.003	5.573	0.164	0.164	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.020	-0.008	9.028	0.036	0.036	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.957	1.022	5.908	-0.728	-0.728	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.017	0.004	8.839	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.013	-0.016	7.688	0.114	0.114	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.013	0.003	12.655	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.999	0.998	15.713	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.024	0.001	18.806	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.025	0.016	20.536	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.903	0.941	22.933	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.007	0.010	18.953	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.018	-0.008	13.968	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.830	-0.922	17.586	0.078	0.078	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.953	-0.978	16.273	0.118	0.118	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.877	-0.925	15.965	0.020	0.020	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.938	-0.955	16.983	0.059	0.059	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.083	-0.063	11.264	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.027	-0.010	12.121	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.934	-0.966	13.013	-0.081	-0.081	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.014	-0.012	9.849	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.010	-0.020	6.741	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.016	0.026	9.447	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.039	-0.033	12.143	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.025	-0.015	6.286	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.821	0.899	7.538	0.455	0.455	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.865	0.925	8.560	0.112	0.112	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.798	-0.890	11.269	-0.379	-0.379	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.074	-0.057	2.636	-0.221	1.648	0.094	-0.818	-1.145	-0.001
35	A	37	GLU	-1	-0.823	-0.906	8.173	-1.002	-1.002	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.054	-0.018	10.098	0.028	0.028	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.021	0.004	9.218	0.047	0.047	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.010	0.021	5.975	0.101	0.101	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.967	0.978	10.205	0.587	0.587	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.843	0.914	13.785	0.428	0.428	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.819	0.886	10.154	0.980	0.980	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.001	-0.002	12.830	0.051	0.051	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.908	-0.931	14.918	-0.290	-0.290	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.019	-0.025	16.712	0.057	0.057	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.808	-0.883	13.801	-0.666	-0.666	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.003	0.003	18.066	0.041	0.041	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.770	0.853	20.708	0.244	0.244	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.050	-0.014	20.411	0.025	0.025	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.060	-0.023	21.183	0.021	0.021	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.837	-0.881	23.716	-0.176	-0.176	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)