FMO DATABASE

FMODB ID: QVLJY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-165513.666232
FMO2-HF: Nuclear repulsion	147467.675755
FMO2-HF: Total energy	-18045.990477
FMO2-MP2: Total energy	-18097.517071

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.
-1.158	0.375	-0.03	-0.639	-0.864	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 : -0.020

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

Sort

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	0.030	0.013	3.793	-0.694	0.839	-0.030	-0.639	-0.864	0.001
4	A	9	VAL	0	0.052	0.009	6.862	0.135	0.135	0.000	0.000	0.000	0.000
5	A	10	GLN	0	0.040	0.023	9.480	-0.055	-0.055	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.749	-0.863	5.737	-0.294	-0.294	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.001	-0.001	8.908	0.036	0.036	0.000	0.000	0.000	0.000
8	A	13	THR	0	-0.073	-0.063	11.493	-0.060	-0.060	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.016	0.015	11.423	-0.070	-0.070	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.020	0.003	10.783	-0.022	-0.022	0.000	0.000	0.000	0.000
11	A	16	VAL	0	0.002	-0.002	13.668	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	17	GLN	0	0.005	0.005	16.454	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	18	THR	0	0.006	0.000	15.272	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	19	LEU	0	-0.038	-0.015	16.705	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.006	-0.009	19.380	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.018	-0.010	20.126	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	22	GLN	0	0.011	0.009	18.721	0.007	0.007	0.000	0.000	0.000	0.000
18	A	23	MET	0	-0.047	-0.021	23.180	0.000	0.000	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.016	-0.005	25.424	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	25	ASP	-1	-0.819	-0.902	24.678	0.027	0.027	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.903	0.972	27.282	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.001	-0.026	29.040	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	28	GLN	0	-0.002	0.005	31.053	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.012	-0.001	30.620	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	30	ILE	0	-0.055	-0.034	33.076	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.030	-0.026	35.407	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.814	-0.892	34.927	0.015	0.015	0.000	0.000	0.000	0.000
28	A	33	GLN	0	-0.056	-0.028	35.929	0.000	0.000	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.072	-0.031	39.350	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	ILE	0	0.024	0.000	39.303	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.040	0.032	41.798	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.917	0.946	43.449	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	38	ILE	0	-0.042	-0.022	44.736	0.000	0.000	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.861	-0.927	45.059	0.008	0.008	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.946	-0.960	47.657	0.010	0.010	0.000	0.000	0.000	0.000
36	A	41	MET	0	-0.152	-0.101	49.970	0.000	0.000	0.000	0.000	0.000	0.000
37	A	42	SER	0	0.042	0.019	51.084	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	SER	0	0.036	0.048	52.413	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.883	0.941	52.841	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.017	-0.014	54.569	0.000	0.000	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.849	-0.922	55.024	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-1.027	-1.012	57.612	0.005	0.005	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.150	-0.077	59.455	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-1.041	-1.001	60.196	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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