FMO DATABASE

FMODB ID: 7JR9K

Calculation Name: 2I3S-B-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3S

Chain ID: B

ChEMBL ID:

UniProt ID: P41695

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	36
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-145664.547064
FMO2-HF: Nuclear repulsion	130541.155421
FMO2-HF: Total energy	-15123.391642
FMO2-MP2: Total energy	-15167.769438

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(B:315:LYS )

Summations of interaction energy for fragment #1(B:315:LYS )

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.
-71.728	-68.641	0.301	-1.622	-1.766	-0.012

Interaction energy analysis for fragmet #1(B:315:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.955 / q_NPA : 0.960

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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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	B	317	GLU	-1	-0.916	-0.957	2.816	-50.302	-47.215	0.301	-1.622	-1.766	-0.012
4	B	318	ARG	1	0.933	0.967	5.508	27.688	27.688	0.000	0.000	0.000	0.000
5	B	319	ILE	0	0.073	0.041	8.958	-0.576	-0.576	0.000	0.000	0.000	0.000
6	B	320	VAL	0	-0.070	-0.050	11.968	0.793	0.793	0.000	0.000	0.000	0.000
7	B	321	PHE	0	0.056	0.015	14.462	0.929	0.929	0.000	0.000	0.000	0.000
8	B	322	ASN	0	-0.019	0.014	16.588	-0.945	-0.945	0.000	0.000	0.000	0.000
9	B	323	PHE	0	0.084	0.010	14.844	0.381	0.381	0.000	0.000	0.000	0.000
10	B	324	ASN	0	-0.027	-0.008	19.448	0.703	0.703	0.000	0.000	0.000	0.000
11	B	325	LEU	0	-0.060	-0.033	22.293	0.502	0.502	0.000	0.000	0.000	0.000
12	B	326	ILE	0	0.006	0.016	19.370	0.270	0.270	0.000	0.000	0.000	0.000
13	B	327	TYR	0	-0.028	-0.010	18.934	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	328	PRO	0	-0.001	0.005	23.784	-0.085	-0.085	0.000	0.000	0.000	0.000
15	B	329	GLU	-1	-0.988	-0.947	25.952	-9.507	-9.507	0.000	0.000	0.000	0.000
16	B	330	ASN	0	-0.104	-0.081	23.560	0.005	0.005	0.000	0.000	0.000	0.000
17	B	331	ASP	-1	-0.846	-0.911	26.702	-9.870	-9.870	0.000	0.000	0.000	0.000
18	B	332	GLU	-1	-1.001	-1.023	27.895	-9.530	-9.530	0.000	0.000	0.000	0.000
19	B	333	GLU	-1	-1.015	-1.009	22.946	-13.007	-13.007	0.000	0.000	0.000	0.000
20	B	334	PHE	0	0.031	0.027	25.288	0.236	0.236	0.000	0.000	0.000	0.000
21	B	335	ASN	0	0.009	-0.012	24.430	-0.438	-0.438	0.000	0.000	0.000	0.000
22	B	336	THR	0	-0.010	-0.027	23.145	0.063	0.063	0.000	0.000	0.000	0.000
23	B	337	GLU	-1	-0.897	-0.963	25.448	-11.671	-11.671	0.000	0.000	0.000	0.000
24	B	338	GLU	-1	-0.773	-0.849	28.987	-9.952	-9.952	0.000	0.000	0.000	0.000
25	B	339	ILE	0	0.018	0.017	24.505	0.241	0.241	0.000	0.000	0.000	0.000
26	B	340	LEU	0	-0.052	-0.029	28.628	0.305	0.305	0.000	0.000	0.000	0.000
27	B	341	ALA	0	-0.010	-0.014	30.303	0.342	0.342	0.000	0.000	0.000	0.000
28	B	342	MET	0	-0.005	-0.005	30.274	0.356	0.356	0.000	0.000	0.000	0.000
29	B	343	ILE	0	-0.071	-0.013	28.186	0.205	0.205	0.000	0.000	0.000	0.000
30	B	344	LYS	1	0.863	0.921	32.766	9.586	9.586	0.000	0.000	0.000	0.000
31	B	345	GLY	0	0.009	0.018	35.684	0.281	0.281	0.000	0.000	0.000	0.000
32	B	346	LEU	0	-0.075	-0.040	36.893	0.252	0.252	0.000	0.000	0.000	0.000
33	B	347	TYR	0	-0.049	-0.038	32.236	0.126	0.126	0.000	0.000	0.000	0.000
34	B	348	LYS	1	0.947	0.968	36.591	7.850	7.850	0.000	0.000	0.000	0.000
35	B	349	VAL	0	0.006	-0.003	39.341	0.077	0.077	0.000	0.000	0.000	0.000
36	B	350	GLN	-1	-0.965	-0.968	42.170	-7.010	-7.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:315:LYS )