FMO DATABASE

FMODB ID: 85YKY

Calculation Name: 3CAM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CAM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JZZ4

Base Structure: X-ray

Registration Date: 2023-09-20

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-306564.536185
FMO2-HF: Nuclear repulsion	281323.200533
FMO2-HF: Total energy	-25241.335652
FMO2-MP2: Total energy	-25314.744952

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-5.767	-3.373	0.295	-1.081	-1.606	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.051

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	3	THR	0	-0.100	-0.062	2.661	-3.119	-0.780	0.296	-1.074	-1.560	-0.003
4	A	4	GLY	0	0.106	0.049	4.919	0.405	0.460	-0.001	-0.007	-0.046	0.000
5	A	5	ILE	0	-0.055	-0.010	8.551	0.189	0.189	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	-0.010	11.547	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.847	0.936	13.625	0.187	0.187	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.017	-0.023	16.790	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.017	-0.003	15.731	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.038	-0.008	19.395	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.832	-0.934	21.320	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.077	-0.022	23.065	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.893	0.946	23.262	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.027	0.034	20.843	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.017	-0.007	17.685	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.026	0.003	16.863	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.055	-0.025	15.623	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.004	-0.010	9.485	0.031	0.031	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.004	-0.004	13.034	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.043	-0.008	9.787	-0.074	-0.074	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.854	-0.945	7.557	-1.527	-1.527	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.997	-0.967	8.355	-0.588	-0.588	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.037	-0.023	11.219	0.109	0.109	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.027	0.012	12.707	-0.059	-0.059	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.968	-0.989	14.770	-0.148	-0.148	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.804	-0.891	13.996	-0.264	-0.264	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	0.000	9.397	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.041	-0.007	13.661	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.022	0.001	12.292	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.045	0.042	13.826	0.025	0.025	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.069	0.014	14.276	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.072	-0.052	14.307	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.013	-0.002	11.324	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.047	-0.015	9.909	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.035	0.025	6.110	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.067	0.015	9.020	0.086	0.086	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.870	-0.949	8.560	0.148	0.148	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.052	-0.015	6.072	0.058	0.058	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.037	-0.022	6.888	0.291	0.291	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.843	0.932	9.975	-0.207	-0.207	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.029	-0.016	8.923	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.015	0.014	11.258	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.926	0.959	6.151	-1.457	-1.457	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.903	-0.955	11.527	0.112	0.112	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.029	0.017	12.645	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.030	-0.002	12.602	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.935	0.970	14.404	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.013	-0.014	16.706	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.037	-0.013	19.247	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.017	-0.021	21.845	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.809	-0.873	24.272	0.052	0.052	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.041	-0.033	26.615	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.004	-0.005	28.056	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.005	0.003	30.081	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.020	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.011	-0.010	29.268	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.914	0.958	26.377	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.053	0.046	29.491	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.951	0.981	29.408	-0.052	-0.052	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.008	-0.021	25.565	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.026	0.020	22.594	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.016	-0.019	23.478	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.038	-0.034	23.107	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.001	0.006	18.360	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.001	0.006	18.633	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.013	0.008	15.880	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.019	0.013	17.663	-0.027	-0.027	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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