FMO DATABASE

FMODB ID: R8LV8

Calculation Name: 3CI9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CI9

Chain ID: A

ChEMBL ID:

UniProt ID: O75506

Base Structure: X-ray

Registration Date: 2023-09-23

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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-165800.606963
FMO2-HF: Nuclear repulsion	147754.957639
FMO2-HF: Total energy	-18045.649324
FMO2-MP2: Total energy	-18097.246971

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:6:PRO)

Summations of interaction energy for fragment #1(A:6:PRO)

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.
-1.144	0.395	-0.031	-0.654	-0.854	0.001

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.021

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	8	THR	0	0.018	0.028	3.793	-1.078	0.461	-0.031	-0.654	-0.854	0.001
4	A	9	VAL	0	0.063	0.003	6.862	0.192	0.192	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.034	0.018	9.431	-0.054	-0.054	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.813	-0.921	5.783	0.008	0.008	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.009	0.000	8.757	0.051	0.051	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.082	-0.069	11.540	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.020	0.019	11.320	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.015	0.000	11.053	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.002	-0.006	13.729	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	17	GLN	0	0.009	0.004	16.263	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	18	THR	0	0.014	0.018	15.146	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.046	-0.016	17.171	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.004	-0.016	19.579	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	21	GLN	0	0.027	0.025	20.017	0.002	0.002	0.000	0.000	0.000	0.000
17	A	22	GLN	0	-0.023	-0.008	19.574	0.006	0.006	0.000	0.000	0.000	0.000
18	A	23	MET	0	-0.034	-0.016	23.188	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.018	-0.001	25.461	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.828	-0.918	24.737	0.045	0.045	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.918	0.996	27.333	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.011	-0.032	29.170	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.014	-0.019	30.951	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.004	-0.025	30.454	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.047	-0.032	33.190	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.026	-0.016	35.381	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.807	-0.876	34.870	0.024	0.024	0.000	0.000	0.000	0.000
28	A	33	GLN	0	-0.057	-0.032	36.131	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.076	-0.031	39.459	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.008	-0.008	38.949	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.048	0.036	41.627	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.907	0.944	43.267	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	38	ILE	0	-0.052	-0.026	44.961	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.860	-0.929	44.727	0.014	0.014	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.938	-0.961	47.439	0.016	0.016	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.134	-0.090	49.817	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	SER	0	0.024	0.008	50.929	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	SER	0	0.049	0.055	52.206	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.886	0.942	53.171	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.060	-0.030	54.527	0.000	0.000	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.814	-0.900	55.087	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-1.038	-1.019	57.672	0.009	0.009	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.156	-0.079	59.759	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-1.023	-1.000	59.019	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)