FMO DATABASE

FMODB ID: 7J8NK

Calculation Name: 4C31-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C31

Chain ID: A

ChEMBL ID:

UniProt ID: P20676

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	33
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-120100.031918
FMO2-HF: Nuclear repulsion	106105.462104
FMO2-HF: Total energy	-13994.569814
FMO2-MP2: Total energy	-14034.436691

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:755:ACE )

Summations of interaction energy for fragment #1(A:755:ACE )

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.
-2.056	0.647	0.111	-1.387	-1.426	-0.008

Interaction energy analysis for fragmet #1(A:755:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.004

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	757	ARG	1	1.001	0.998	3.802	0.953	1.756	-0.007	-0.336	-0.460	0.000
4	A	758	LYS	1	0.816	0.893	3.460	-0.720	-0.462	0.015	-0.072	-0.201	0.000
5	A	759	ASP	-1	-0.822	-0.913	3.162	-2.909	-1.267	0.103	-0.979	-0.765	-0.008
6	A	760	PHE	0	-0.029	-0.012	5.473	0.215	0.215	0.000	0.000	0.000	0.000
7	A	761	ILE	0	0.022	0.000	8.433	0.125	0.125	0.000	0.000	0.000	0.000
8	A	762	ASP	-1	-0.805	-0.858	7.361	0.303	0.303	0.000	0.000	0.000	0.000
9	A	763	THR	0	-0.022	-0.013	9.842	0.039	0.039	0.000	0.000	0.000	0.000
10	A	764	MET	0	0.016	0.015	11.971	0.049	0.049	0.000	0.000	0.000	0.000
11	A	765	THR	0	-0.053	-0.044	12.799	0.041	0.041	0.000	0.000	0.000	0.000
12	A	766	ARG	1	0.916	0.950	14.308	0.011	0.011	0.000	0.000	0.000	0.000
13	A	767	GLU	-1	-0.870	-0.930	15.933	-0.176	-0.176	0.000	0.000	0.000	0.000
14	A	768	LEU	0	-0.007	-0.004	17.470	0.012	0.012	0.000	0.000	0.000	0.000
15	A	769	TYR	0	-0.076	-0.030	18.822	0.015	0.015	0.000	0.000	0.000	0.000
16	A	770	ASP	-1	-0.855	-0.944	19.671	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	771	ALA	0	-0.023	-0.001	21.934	0.004	0.004	0.000	0.000	0.000	0.000
18	A	772	PHE	0	-0.004	-0.005	22.552	0.005	0.005	0.000	0.000	0.000	0.000
19	A	773	LEU	0	-0.013	-0.013	24.546	0.005	0.005	0.000	0.000	0.000	0.000
20	A	774	HIS	0	-0.035	-0.011	25.984	0.003	0.003	0.000	0.000	0.000	0.000
21	A	775	GLU	-1	-0.902	-0.958	27.731	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	776	ARG	1	0.916	0.960	29.323	0.012	0.012	0.000	0.000	0.000	0.000
23	A	777	LEU	0	0.000	-0.005	29.250	0.003	0.003	0.000	0.000	0.000	0.000
24	A	778	TYR	0	0.009	0.011	32.072	0.001	0.001	0.000	0.000	0.000	0.000
25	A	779	LEU	0	-0.009	-0.018	33.408	0.002	0.002	0.000	0.000	0.000	0.000
26	A	780	ILE	0	0.007	0.015	34.057	0.002	0.002	0.000	0.000	0.000	0.000
27	A	781	TYR	0	-0.023	-0.020	36.449	0.001	0.001	0.000	0.000	0.000	0.000
28	A	782	MET	0	-0.054	-0.042	38.134	0.001	0.001	0.000	0.000	0.000	0.000
29	A	783	ASP	-1	-0.963	-0.973	39.677	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	784	SER	0	-0.028	-0.001	40.928	0.001	0.001	0.000	0.000	0.000	0.000
31	A	785	ARG	1	0.857	0.931	42.175	0.017	0.017	0.000	0.000	0.000	0.000
32	A	786	ALA	0	-0.021	0.006	44.670	0.000	0.000	0.000	0.000	0.000	0.000
33	A	787	NME	0	-0.002	0.006	46.718	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:755:ACE )