FMO DATABASE

FMODB ID: QY8LY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-187502.604938
FMO2-HF: Nuclear repulsion	167065.54303
FMO2-HF: Total energy	-20437.061908
FMO2-MP2: Total energy	-20495.023092

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.
-51.634	-52.32	27.264	-13.7	-12.879	-0.109

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 : -0.056 / q_NPA : -0.043

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	-0.823	-0.915	1.768	-51.777	-54.554	26.323	-12.678	-10.869	-0.108
4	C	363	GLN	0	-0.035	-0.010	2.218	1.033	2.720	0.939	-0.913	-1.714	-0.001
5	C	364	ILE	0	0.010	0.007	3.953	1.537	1.941	0.002	-0.109	-0.296	0.000
6	C	365	ILE	0	-0.034	-0.007	6.228	0.795	0.795	0.000	0.000	0.000	0.000
7	C	366	ASN	0	0.037	0.015	7.944	0.328	0.328	0.000	0.000	0.000	0.000
8	C	367	GLY	0	0.056	0.042	8.871	0.252	0.252	0.000	0.000	0.000	0.000
9	C	368	TYR	0	-0.109	-0.061	10.647	0.435	0.435	0.000	0.000	0.000	0.000
10	C	369	GLU	-1	-0.982	-1.003	12.342	-1.149	-1.149	0.000	0.000	0.000	0.000
11	C	370	ASN	0	-0.030	-0.009	13.028	0.169	0.169	0.000	0.000	0.000	0.000
12	C	371	TYR	0	-0.068	-0.048	15.343	0.052	0.052	0.000	0.000	0.000	0.000
13	C	372	GLU	-1	-0.919	-0.947	16.125	-0.211	-0.211	0.000	0.000	0.000	0.000
14	C	373	GLU	-1	-0.900	-0.948	17.596	-0.687	-0.687	0.000	0.000	0.000	0.000
15	C	374	GLU	-1	-0.908	-0.960	12.316	-1.021	-1.021	0.000	0.000	0.000	0.000
16	C	375	LEU	0	-0.057	-0.021	17.097	0.049	0.049	0.000	0.000	0.000	0.000
17	C	376	GLU	-1	-0.957	-0.983	19.883	-0.308	-0.308	0.000	0.000	0.000	0.000
18	C	377	GLU	-1	-0.965	-0.981	17.596	-0.636	-0.636	0.000	0.000	0.000	0.000
19	C	378	ASP	-1	-0.935	-0.964	18.671	-0.231	-0.231	0.000	0.000	0.000	0.000
20	C	379	GLU	-1	-0.984	-0.996	20.517	-0.125	-0.125	0.000	0.000	0.000	0.000
21	C	380	GLU	-1	-0.985	-0.999	23.884	-0.242	-0.242	0.000	0.000	0.000	0.000
22	C	381	GLN	0	-0.129	-0.047	21.117	0.004	0.004	0.000	0.000	0.000	0.000
23	C	382	ASN	0	-0.098	-0.064	20.696	0.029	0.029	0.000	0.000	0.000	0.000
24	C	383	TYR	0	0.003	0.023	24.948	0.034	0.034	0.000	0.000	0.000	0.000
25	C	384	GLN	0	-0.071	-0.042	27.967	0.006	0.006	0.000	0.000	0.000	0.000
26	C	385	PRO	0	-0.023	-0.001	31.109	0.007	0.007	0.000	0.000	0.000	0.000
27	C	386	PHE	0	-0.012	-0.016	34.278	0.003	0.003	0.000	0.000	0.000	0.000
28	C	387	ASP	-1	-0.810	-0.899	35.743	-0.054	-0.054	0.000	0.000	0.000	0.000
29	C	388	MET	0	-0.001	0.008	36.687	0.004	0.004	0.000	0.000	0.000	0.000
30	C	389	SER	0	-0.142	-0.084	38.843	0.005	0.005	0.000	0.000	0.000	0.000
31	C	390	ALA	0	-0.024	-0.013	33.897	0.000	0.000	0.000	0.000	0.000	0.000
32	C	391	GLU	-1	-0.928	-0.945	33.037	-0.018	-0.018	0.000	0.000	0.000	0.000
33	C	392	ARG	1	0.809	0.888	33.328	-0.040	-0.040	0.000	0.000	0.000	0.000
34	C	393	SER	0	0.057	0.003	35.878	0.000	0.000	0.000	0.000	0.000	0.000
35	C	394	ASP	-1	-0.896	-0.930	38.193	0.035	0.035	0.000	0.000	0.000	0.000
36	C	395	PHE	0	0.015	0.002	37.482	0.005	0.005	0.000	0.000	0.000	0.000
37	C	396	GLU	-1	-0.872	-0.954	40.034	-0.004	-0.004	0.000	0.000	0.000	0.000
38	C	397	SER	0	0.020	0.009	43.483	0.002	0.002	0.000	0.000	0.000	0.000
39	C	398	MET	0	-0.053	-0.021	38.323	0.004	0.004	0.000	0.000	0.000	0.000
40	C	399	LEU	0	-0.067	-0.031	40.950	0.003	0.003	0.000	0.000	0.000	0.000
41	C	400	ASP	-1	-0.913	-0.955	44.162	0.012	0.012	0.000	0.000	0.000	0.000
42	C	401	ASP	-1	-0.952	-0.977	45.890	0.036	0.036	0.000	0.000	0.000	0.000
43	C	402	PHE	0	-0.086	-0.035	44.563	0.004	0.004	0.000	0.000	0.000	0.000
44	C	403	LEU	0	-0.072	-0.034	46.708	0.001	0.001	0.000	0.000	0.000	0.000
45	C	404	ASP	-1	-0.895	-0.928	49.189	0.020	0.020	0.000	0.000	0.000	0.000
46	C	405	ASN	0	-0.181	-0.091	49.936	0.005	0.005	0.000	0.000	0.000	0.000

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