FMO DATABASE

FMODB ID: G5231

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

Total energy (hartree)

FMO2-HF: Electronic energy	-229162.409624
FMO2-HF: Nuclear repulsion	208601.549704
FMO2-HF: Total energy	-20560.85992
FMO2-MP2: Total energy	-20622.354874

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.
-7.609	1.106	4.377	-5.345	-7.746	-0.031

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 : 0.013 / q_NPA : 0.001

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	0.076	0.012	3.232	-1.728	0.549	0.054	-1.059	-1.271	0.000
4	A	6	ASN	0	-0.018	-0.016	5.676	0.248	0.248	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.868	-0.925	2.297	-4.979	-1.838	3.953	-3.112	-3.982	-0.031
6	A	8	ILE	0	-0.058	-0.024	3.147	-0.652	0.295	0.062	-0.179	-0.830	0.000
7	A	9	HIS	0	-0.030	-0.024	5.424	0.209	0.209	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.006	0.002	8.854	0.043	0.043	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.953	1.017	5.113	-0.189	-0.189	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.007	-0.004	8.582	0.010	0.010	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.022	-0.008	7.786	0.052	0.052	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.018	0.002	12.528	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	15	LYS	1	1.003	0.999	15.632	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.004	-0.014	18.720	0.011	0.011	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.036	0.033	20.467	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.915	0.944	22.912	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.002	0.001	18.948	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	TYR	0	-0.024	-0.015	13.610	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	ASP	-1	-0.813	-0.912	17.526	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.942	-0.971	16.242	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.903	-0.933	15.945	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.921	-0.949	16.981	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.091	-0.070	11.312	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.025	-0.012	12.116	-0.045	-0.045	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.931	-0.963	13.037	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.018	-0.011	10.143	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.006	-0.024	6.863	-0.064	-0.064	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.001	0.018	9.504	-0.124	-0.124	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.046	-0.026	12.203	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.006	-0.007	6.234	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.931	0.975	7.461	0.439	0.439	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.963	0.988	8.489	0.245	0.245	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.858	-0.935	11.179	-0.474	-0.474	0.000	0.000	0.000	0.000
34	A	36	TYR	0	-0.112	-0.083	2.365	-0.470	1.880	0.308	-0.995	-1.663	0.000
35	A	37	GLU	-1	-0.924	-0.975	8.233	-0.743	-0.743	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.051	-0.014	10.035	0.095	0.095	0.000	0.000	0.000	0.000
37	A	39	VAL	0	0.003	-0.004	9.254	0.079	0.079	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.004	0.015	5.826	0.133	0.133	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.988	0.979	10.036	0.503	0.503	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.942	0.987	13.581	0.350	0.350	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.856	0.910	9.811	0.421	0.421	0.000	0.000	0.000	0.000
42	A	44	THR	0	0.010	0.011	12.477	0.076	0.076	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.985	-0.984	14.623	-0.205	-0.205	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.045	-0.044	16.362	0.038	0.038	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.846	-0.906	13.409	-0.211	-0.211	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.007	-0.001	17.779	0.031	0.031	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.847	0.921	20.389	0.132	0.132	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.049	-0.006	20.000	0.012	0.012	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.067	-0.030	21.244	0.011	0.011	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.918	-0.949	23.415	-0.082	-0.082	0.000	0.000	0.000	0.000

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