FMO DATABASE

FMODB ID: 499JN

Calculation Name: 4G6F-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G6F

Chain ID: P

ChEMBL ID:

UniProt ID:

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	29
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-115871.64657
FMO2-HF: Nuclear repulsion	102823.923463
FMO2-HF: Total energy	-13047.723107
FMO2-MP2: Total energy	-13087.160685

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(P:656:ASN)

Summations of interaction energy for fragment #1(P:656:ASN)

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.
-7.921	0.405	1.285	-4.36	-5.251	-0.026

Interaction energy analysis for fragmet #1(P:656:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / 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	P	658	GLN	0	0.010	-0.009	3.296	-3.665	-0.986	0.039	-1.172	-1.546	0.005
4	P	659	GLU	-1	-0.898	-0.954	2.701	-5.448	-0.123	1.245	-3.111	-3.459	-0.031
5	P	660	LEU	0	-0.031	-0.012	4.098	0.520	0.842	0.001	-0.077	-0.246	0.000
6	P	661	LEU	0	0.037	0.027	6.650	0.471	0.471	0.000	0.000	0.000	0.000
7	P	662	GLU	-1	-0.835	-0.903	7.619	0.308	0.308	0.000	0.000	0.000	0.000
8	P	663	LEU	0	-0.028	-0.010	7.413	0.146	0.146	0.000	0.000	0.000	0.000
9	P	664	ASP	-1	-0.884	-0.943	10.518	-0.582	-0.582	0.000	0.000	0.000	0.000
10	P	665	LYS	1	0.771	0.869	11.290	-0.015	-0.015	0.000	0.000	0.000	0.000
11	P	666	TRP	0	-0.015	0.000	13.581	0.047	0.047	0.000	0.000	0.000	0.000
12	P	667	ALA	0	0.010	-0.002	14.954	0.036	0.036	0.000	0.000	0.000	0.000
13	P	668	SER	0	-0.050	-0.046	16.485	0.028	0.028	0.000	0.000	0.000	0.000
14	P	669	LEU	0	-0.060	-0.017	18.105	0.027	0.027	0.000	0.000	0.000	0.000
15	P	670	TRP	0	-0.077	-0.018	19.137	0.028	0.028	0.000	0.000	0.000	0.000
16	P	671	ASN	0	0.006	-0.008	22.588	-0.018	-0.018	0.000	0.000	0.000	0.000
17	P	672	TRP	0	0.069	0.031	19.428	-0.007	-0.007	0.000	0.000	0.000	0.000
18	P	673	PHE	0	0.012	0.002	23.987	-0.008	-0.008	0.000	0.000	0.000	0.000
19	P	674	ASP	-1	-0.844	-0.908	27.321	-0.094	-0.094	0.000	0.000	0.000	0.000
20	P	675	ILE	0	-0.006	-0.007	21.255	0.001	0.001	0.000	0.000	0.000	0.000
21	P	676	THR	0	-0.036	-0.031	23.865	0.000	0.000	0.000	0.000	0.000	0.000
22	P	677	ASN	0	-0.015	-0.007	25.656	-0.001	-0.001	0.000	0.000	0.000	0.000
23	P	678	TRP	0	-0.005	-0.003	26.673	0.005	0.005	0.000	0.000	0.000	0.000
24	P	679	LEU	0	0.009	0.003	21.375	0.003	0.003	0.000	0.000	0.000	0.000
25	P	680	TRP	0	0.025	0.009	25.735	0.004	0.004	0.000	0.000	0.000	0.000
26	P	681	TYR	0	-0.018	-0.015	28.759	0.005	0.005	0.000	0.000	0.000	0.000
27	P	682	ILE	0	-0.024	-0.014	25.442	0.005	0.005	0.000	0.000	0.000	0.000
28	P	683	ARG	1	0.906	0.972	26.776	0.169	0.169	0.000	0.000	0.000	0.000
29	P	684	ARG	1	0.871	0.957	28.846	0.114	0.114	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:656:ASN)