FMO DATABASE

FMODB ID: R91L8

Calculation Name: 5WWO-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5WWO

Chain ID: C

ChEMBL ID:

UniProt ID: P38333

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	46
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-187779.813778
FMO2-HF: Nuclear repulsion	167343.0515
FMO2-HF: Total energy	-20436.762278
FMO2-MP2: Total energy	-20494.739179

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(C:360:GLN)

Summations of interaction energy for fragment #1(C:360:GLN)

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.
-32.884	-24.161	8.229	-7.361	-9.59	-0.068

Interaction energy analysis for fragmet #1(C:360:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.052 / q_NPA : -0.030

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	C	362	ASP	-1	-0.859	-0.955	2.237	-33.075	-26.363	7.899	-6.680	-7.931	-0.073
4	C	363	GLN	0	-0.018	-0.002	2.824	-0.292	1.430	0.330	-0.623	-1.429	0.005
5	C	364	ILE	0	-0.011	0.002	4.698	-0.474	-0.185	0.000	-0.058	-0.230	0.000
6	C	365	ILE	0	-0.027	-0.006	6.679	0.043	0.043	0.000	0.000	0.000	0.000
7	C	366	ASN	0	0.033	0.007	8.326	-0.112	-0.112	0.000	0.000	0.000	0.000
8	C	367	GLY	0	0.060	0.047	9.656	-0.008	-0.008	0.000	0.000	0.000	0.000
9	C	368	TYR	0	-0.109	-0.063	10.744	0.098	0.098	0.000	0.000	0.000	0.000
10	C	369	GLU	-1	-0.994	-1.008	12.909	-0.060	-0.060	0.000	0.000	0.000	0.000
11	C	370	ASN	0	-0.021	0.002	13.623	-0.051	-0.051	0.000	0.000	0.000	0.000
12	C	371	TYR	0	-0.006	-0.001	15.870	-0.001	-0.001	0.000	0.000	0.000	0.000
13	C	372	GLU	-1	-0.993	-1.005	16.902	0.157	0.157	0.000	0.000	0.000	0.000
14	C	373	GLU	-1	-0.905	-0.945	18.366	-0.065	-0.065	0.000	0.000	0.000	0.000
15	C	374	GLU	-1	-0.898	-0.955	13.365	0.283	0.283	0.000	0.000	0.000	0.000
16	C	375	LEU	0	-0.065	-0.024	18.060	0.007	0.007	0.000	0.000	0.000	0.000
17	C	376	GLU	-1	-0.941	-0.980	20.834	0.034	0.034	0.000	0.000	0.000	0.000
18	C	377	GLU	-1	-0.945	-0.973	18.642	-0.030	-0.030	0.000	0.000	0.000	0.000
19	C	378	ASP	-1	-0.983	-0.994	19.685	0.170	0.170	0.000	0.000	0.000	0.000
20	C	379	GLU	-1	-0.960	-0.989	21.521	0.128	0.128	0.000	0.000	0.000	0.000
21	C	380	GLU	-1	-1.006	-1.005	24.848	0.008	0.008	0.000	0.000	0.000	0.000
22	C	381	GLN	0	-0.120	-0.044	22.045	-0.024	-0.024	0.000	0.000	0.000	0.000
23	C	382	ASN	0	-0.090	-0.051	21.697	-0.021	-0.021	0.000	0.000	0.000	0.000
24	C	383	TYR	0	-0.007	0.014	25.944	0.005	0.005	0.000	0.000	0.000	0.000
25	C	384	GLN	0	-0.045	-0.027	28.964	-0.018	-0.018	0.000	0.000	0.000	0.000
26	C	385	PRO	0	-0.034	-0.010	32.077	0.007	0.007	0.000	0.000	0.000	0.000
27	C	386	PHE	0	-0.005	-0.006	35.081	0.001	0.001	0.000	0.000	0.000	0.000
28	C	387	ASP	-1	-0.822	-0.930	36.379	0.044	0.044	0.000	0.000	0.000	0.000
29	C	388	MET	0	0.011	0.014	37.266	0.007	0.007	0.000	0.000	0.000	0.000
30	C	389	SER	0	-0.142	-0.062	39.289	0.001	0.001	0.000	0.000	0.000	0.000
31	C	390	ALA	0	-0.008	-0.002	34.569	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	391	GLU	-1	-0.939	-0.954	33.289	0.113	0.113	0.000	0.000	0.000	0.000
33	C	392	ARG	1	0.814	0.900	33.240	-0.123	-0.123	0.000	0.000	0.000	0.000
34	C	393	SER	0	0.049	-0.004	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
35	C	394	ASP	-1	-0.897	-0.938	38.307	0.094	0.094	0.000	0.000	0.000	0.000
36	C	395	PHE	0	0.003	0.000	37.947	0.003	0.003	0.000	0.000	0.000	0.000
37	C	396	GLU	-1	-0.886	-0.958	40.118	0.061	0.061	0.000	0.000	0.000	0.000
38	C	397	SER	0	-0.003	0.001	43.593	0.000	0.000	0.000	0.000	0.000	0.000
39	C	398	MET	0	-0.025	-0.012	38.132	0.004	0.004	0.000	0.000	0.000	0.000
40	C	399	LEU	0	-0.069	-0.033	41.268	0.002	0.002	0.000	0.000	0.000	0.000
41	C	400	ASP	-1	-0.914	-0.955	44.242	0.064	0.064	0.000	0.000	0.000	0.000
42	C	401	ASP	-1	-0.925	-0.967	46.048	0.076	0.076	0.000	0.000	0.000	0.000
43	C	402	PHE	0	-0.092	-0.037	44.605	0.002	0.002	0.000	0.000	0.000	0.000
44	C	403	LEU	0	-0.084	-0.036	46.776	0.000	0.000	0.000	0.000	0.000	0.000
45	C	404	ASP	-1	-0.900	-0.926	49.263	0.061	0.061	0.000	0.000	0.000	0.000
46	C	405	ASN	0	-0.170	-0.092	50.008	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:360:GLN)