FMO DATABASE

FMODB ID: ZVLQN

Calculation Name: 2CJJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CJJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q58FS3

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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-356858.340751
FMO2-HF: Nuclear repulsion	331846.77396
FMO2-HF: Total energy	-25011.566791
FMO2-MP2: Total energy	-25086.755653

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
0.681	2.104	-0.001	-0.528	-0.894	0

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.013

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].
3	A	10	PRO	0	0.006	0.026	3.776	-0.706	0.488	-0.003	-0.464	-0.727
4	A	11	TRP	0	0.054	0.017	5.227	-0.843	-0.843	0.000	0.000	0.000
5	A	12	SER	0	0.005	-0.029	7.218	0.310	0.310	0.000	0.000	0.000
6	A	13	ALA	0	0.029	0.000	8.691	0.145	0.145	0.000	0.000	0.000
7	A	14	LYS	1	0.955	0.967	9.475	0.582	0.582	0.000	0.000	0.000
8	A	15	GLU	-1	-0.730	-0.806	5.506	-1.587	-1.587	0.000	0.000	0.000
9	A	16	ASN	0	0.032	0.017	10.158	0.088	0.088	0.000	0.000	0.000
10	A	17	LYS	1	0.948	0.974	12.694	0.329	0.329	0.000	0.000	0.000
11	A	18	ALA	0	-0.027	-0.008	12.685	0.042	0.042	0.000	0.000	0.000
12	A	19	PHE	0	0.046	0.019	12.578	0.041	0.041	0.000	0.000	0.000
13	A	20	GLU	-1	-0.849	-0.939	14.467	-0.135	-0.135	0.000	0.000	0.000
14	A	21	ARG	1	0.916	0.958	16.386	0.205	0.205	0.000	0.000	0.000
15	A	22	ALA	0	0.009	0.010	16.454	0.019	0.019	0.000	0.000	0.000
16	A	23	LEU	0	-0.042	-0.019	17.934	0.024	0.024	0.000	0.000	0.000
17	A	24	ALA	0	-0.025	-0.005	20.283	0.011	0.011	0.000	0.000	0.000
18	A	25	VAL	0	-0.060	-0.023	21.409	0.006	0.006	0.000	0.000	0.000
19	A	26	TYR	0	-0.002	0.006	18.919	0.013	0.013	0.000	0.000	0.000
20	A	27	ASP	-1	-0.756	-0.864	22.575	-0.006	-0.006	0.000	0.000	0.000
21	A	28	LYS	1	0.851	0.909	24.655	0.008	0.008	0.000	0.000	0.000
22	A	29	ASP	-1	-0.876	-0.948	25.664	0.012	0.012	0.000	0.000	0.000
23	A	30	THR	0	-0.064	-0.019	23.399	0.004	0.004	0.000	0.000	0.000
24	A	31	PRO	0	0.015	0.016	24.905	0.005	0.005	0.000	0.000	0.000
25	A	32	ASP	-1	-0.891	-0.960	21.837	0.080	0.080	0.000	0.000	0.000
26	A	33	ARG	1	0.846	0.934	20.281	0.009	0.009	0.000	0.000	0.000
27	A	34	TRP	0	0.005	-0.030	16.160	-0.012	-0.012	0.000	0.000	0.000
28	A	35	ALA	0	0.052	0.033	15.773	0.005	0.005	0.000	0.000	0.000
29	A	36	ASN	0	-0.028	-0.010	16.997	-0.006	-0.006	0.000	0.000	0.000
30	A	37	VAL	0	0.010	0.003	14.390	-0.015	-0.015	0.000	0.000	0.000
31	A	38	ALA	0	-0.039	-0.024	12.420	-0.028	-0.028	0.000	0.000	0.000
32	A	39	ARG	1	0.898	0.959	12.564	-0.042	-0.042	0.000	0.000	0.000
33	A	40	ALA	0	-0.015	0.001	14.602	-0.011	-0.011	0.000	0.000	0.000
34	A	41	VAL	0	-0.101	-0.048	9.290	-0.051	-0.051	0.000	0.000	0.000
35	A	42	GLU	-1	-0.908	-0.959	9.712	-0.010	-0.010	0.000	0.000	0.000
36	A	43	GLY	0	-0.013	0.006	6.419	-0.114	-0.114	0.000	0.000	0.000
37	A	44	ARG	1	0.732	0.829	4.075	1.534	1.763	0.002	-0.064	-0.167
38	A	45	THR	0	0.004	-0.002	7.860	-0.014	-0.014	0.000	0.000	0.000
39	A	46	PRO	0	0.074	0.009	10.633	-0.051	-0.051	0.000	0.000	0.000
40	A	47	GLU	-1	-0.857	-0.915	12.968	0.331	0.331	0.000	0.000	0.000
41	A	48	GLU	-1	-0.843	-0.912	5.942	0.909	0.909	0.000	0.000	0.000
42	A	49	VAL	0	-0.033	-0.016	10.497	-0.123	-0.123	0.000	0.000	0.000
43	A	50	LYS	1	0.827	0.907	12.403	-0.176	-0.176	0.000	0.000	0.000
44	A	51	LYS	1	1.006	0.998	11.351	-0.356	-0.356	0.000	0.000	0.000
45	A	52	HIS	1	0.839	0.929	10.460	0.254	0.254	0.000	0.000	0.000
46	A	53	TYR	0	0.044	0.019	13.419	-0.032	-0.032	0.000	0.000	0.000
47	A	54	GLU	-1	-0.837	-0.902	16.935	0.111	0.111	0.000	0.000	0.000
48	A	55	ILE	0	0.037	0.019	13.395	0.000	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.009	0.010	17.101	-0.010	-0.010	0.000	0.000	0.000
50	A	57	VAL	0	-0.021	-0.021	18.693	0.002	0.002	0.000	0.000	0.000
51	A	58	GLU	-1	-0.982	-0.998	20.241	0.039	0.039	0.000	0.000	0.000
52	A	59	ASP	-1	-0.892	-0.932	18.433	-0.108	-0.108	0.000	0.000	0.000
53	A	60	ILE	0	-0.044	-0.023	21.811	0.000	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.988	0.996	24.605	-0.006	-0.006	0.000	0.000	0.000
55	A	62	TYR	0	-0.041	-0.008	24.482	0.005	0.005	0.000	0.000	0.000
56	A	63	ILE	0	-0.039	-0.019	23.751	0.001	0.001	0.000	0.000	0.000
57	A	64	GLU	-1	-0.971	-0.972	27.537	-0.030	-0.030	0.000	0.000	0.000
58	A	65	SER	0	-0.041	-0.036	29.485	0.004	0.004	0.000	0.000	0.000
59	A	66	GLY	0	-0.003	-0.002	29.904	0.003	0.003	0.000	0.000	0.000
60	A	67	LYS	1	0.834	0.902	29.405	0.015	0.015	0.000	0.000	0.000
61	A	68	VAL	0	0.032	0.025	23.737	-0.003	-0.003	0.000	0.000	0.000
62	A	69	PRO	0	-0.025	0.001	24.294	0.006	0.006	0.000	0.000	0.000
63	A	70	PHE	0	0.014	0.007	25.151	0.004	0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)