FMO DATABASE

FMODB ID: NNGYQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-230040.439003
FMO2-HF: Nuclear repulsion	209478.431623
FMO2-HF: Total energy	-20562.00738
FMO2-MP2: Total energy	-20623.357963

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.
-5.489	1.815	1.516	-3.757	-5.064	-0.004

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 : 0.044 / q_NPA : 0.027

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	0.053	0.003	3.369	-2.188	1.043	0.026	-1.784	-1.473	0.005
4	A	6	ASN	0	0.001	-0.009	5.964	0.512	0.512	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.856	-0.891	2.407	-3.698	-1.483	1.441	-1.417	-2.239	-0.009
6	A	8	ILE	0	-0.029	-0.014	3.489	-0.260	0.434	0.020	-0.110	-0.604	0.000
7	A	9	HIS	0	0.033	0.021	5.765	0.123	0.123	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.045	-0.021	9.291	0.040	0.040	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.892	0.969	5.850	-0.626	-0.626	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.051	0.035	8.982	0.043	0.043	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.003	-0.017	7.366	0.132	0.132	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.016	-0.009	12.499	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.871	0.927	15.622	-0.129	-0.129	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.018	-0.002	18.716	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.023	0.007	20.466	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.901	0.945	22.934	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.014	0.025	18.836	0.008	0.008	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.011	-0.016	14.477	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.807	-0.896	17.915	0.081	0.081	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.844	-0.918	16.319	0.140	0.140	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.847	-0.918	15.809	0.027	0.027	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.965	-0.973	16.944	0.064	0.064	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.059	-0.031	11.235	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.061	-0.042	12.175	0.003	0.003	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.951	-0.969	13.266	-0.073	-0.073	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.011	-0.010	9.971	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.008	-0.013	6.860	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.006	0.017	9.474	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	31	GLN	0	0.006	0.003	12.152	-0.083	-0.083	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.001	-0.001	6.646	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.787	0.869	7.649	0.464	0.464	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.837	0.902	8.677	0.108	0.108	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.807	-0.893	11.384	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.045	-0.036	3.121	0.133	1.297	0.029	-0.446	-0.748	0.000
35	A	37	GLU	-1	-0.818	-0.899	8.434	-0.997	-0.997	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.042	-0.015	10.296	0.038	0.038	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.013	0.004	9.595	0.041	0.041	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.008	0.016	6.300	0.086	0.086	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.942	0.983	10.695	0.569	0.569	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.814	0.896	14.166	0.424	0.424	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.824	0.888	10.254	0.998	0.998	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.001	-0.009	12.985	0.046	0.046	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.876	-0.917	15.162	-0.283	-0.283	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.007	-0.012	17.101	0.051	0.051	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.791	-0.881	13.944	-0.692	-0.692	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.025	-0.012	18.215	0.039	0.039	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.783	0.853	20.798	0.244	0.244	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.040	0.000	20.487	0.024	0.024	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.039	-0.014	20.693	0.027	0.027	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.862	-0.891	23.939	-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)