FMO DATABASE

FMODB ID: 438MN

Calculation Name: 2I3T-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3T

Chain ID: B

ChEMBL ID:

UniProt ID: P26449

Base Structure: X-ray

Registration Date: 2023-06-19

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	35
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-134929.489885
FMO2-HF: Nuclear repulsion	119648.112416
FMO2-HF: Total energy	-15281.377469
FMO2-MP2: Total energy	-15324.123397

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:353:MET)

Summations of interaction energy for fragment #1(B:353:MET)

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.
-0.742	0.374	0.027	-0.44	-0.703	0.002

Interaction energy analysis for fragmet #1(B:353:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.015

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	B	355	PRO	0	0.035	0.037	3.417	-0.954	0.162	0.027	-0.440	-0.703	0.002
4	B	356	GLU	-1	-0.914	-0.965	6.527	-0.285	-0.285	0.000	0.000	0.000	0.000
5	B	357	LYS	1	0.918	0.958	7.671	0.579	0.579	0.000	0.000	0.000	0.000
6	B	358	ILE	0	0.057	0.028	11.135	-0.013	-0.013	0.000	0.000	0.000	0.000
7	B	359	ASP	-1	-0.977	-0.979	13.787	-0.177	-0.177	0.000	0.000	0.000	0.000
8	B	360	CYS	0	0.001	0.004	16.683	0.027	0.027	0.000	0.000	0.000	0.000
9	B	361	ASN	0	0.000	-0.011	18.701	0.002	0.002	0.000	0.000	0.000	0.000
10	B	362	PHE	0	0.092	0.015	16.449	0.009	0.009	0.000	0.000	0.000	0.000
11	B	363	LYS	1	0.933	0.974	21.517	0.025	0.025	0.000	0.000	0.000	0.000
12	B	364	LEU	0	-0.047	-0.015	24.230	0.002	0.002	0.000	0.000	0.000	0.000
13	B	365	ILE	0	0.029	0.017	20.948	0.001	0.001	0.000	0.000	0.000	0.000
14	B	366	TYR	0	-0.017	0.025	20.849	0.007	0.007	0.000	0.000	0.000	0.000
15	B	367	CYS	0	-0.065	-0.043	25.940	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	368	GLU	-1	-0.973	-0.965	28.758	0.022	0.022	0.000	0.000	0.000	0.000
17	B	377	LEU	0	0.015	-0.011	28.641	0.002	0.002	0.000	0.000	0.000	0.000
18	B	378	GLU	-1	-0.985	-1.002	25.256	0.025	0.025	0.000	0.000	0.000	0.000
19	B	379	PHE	0	-0.041	-0.004	27.492	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	380	SER	0	0.027	-0.004	26.722	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	381	LEU	0	0.058	0.001	22.866	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	382	GLU	-1	-0.875	-0.944	27.044	-0.036	-0.036	0.000	0.000	0.000	0.000
23	B	383	GLU	-1	-0.837	-0.864	30.361	0.000	0.000	0.000	0.000	0.000	0.000
24	B	384	VAL	0	0.017	0.019	27.203	0.000	0.000	0.000	0.000	0.000	0.000
25	B	385	LEU	0	-0.036	-0.017	30.479	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	386	ALA	0	0.002	-0.017	32.008	0.000	0.000	0.000	0.000	0.000	0.000
27	B	387	ILE	0	0.026	0.003	33.264	0.001	0.001	0.000	0.000	0.000	0.000
28	B	388	SER	0	-0.088	-0.037	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	389	ARG	1	0.904	0.962	34.494	0.035	0.035	0.000	0.000	0.000	0.000
30	B	390	ASN	0	-0.060	-0.026	37.866	0.000	0.000	0.000	0.000	0.000	0.000
31	B	391	VAL	0	-0.003	-0.010	38.723	0.001	0.001	0.000	0.000	0.000	0.000
32	B	392	TYR	0	-0.067	-0.051	34.448	0.001	0.001	0.000	0.000	0.000	0.000
33	B	393	LYS	1	0.942	0.963	38.701	0.003	0.003	0.000	0.000	0.000	0.000
34	B	394	ARG	1	0.952	0.965	42.103	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	395	VAL	0	0.051	0.054	45.573	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:353:MET)