FMO DATABASE

FMODB ID: 6Y7QZ

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:

Apendix: None

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	63
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-356714.505233
FMO2-HF: Nuclear repulsion	331703.382451
FMO2-HF: Total energy	-25011.122782
FMO2-MP2: Total energy	-25086.279185

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.
-1.67	-0.338	-0.005	-0.479	-0.848	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 : 0.053 / q_NPA : 0.017

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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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	0.024	0.020	3.776	-1.334	-0.205	-0.005	-0.431	-0.694
4	A	11	TRP	0	0.059	0.029	5.215	-0.796	-0.796	0.000	0.000	0.000
5	A	12	SER	0	0.027	0.022	7.205	0.354	0.354	0.000	0.000	0.000
6	A	13	ALA	0	0.046	0.005	8.694	0.069	0.069	0.000	0.000	0.000
7	A	14	LYS	1	0.958	0.966	10.031	0.540	0.540	0.000	0.000	0.000
8	A	15	GLU	-1	-0.774	-0.873	5.550	-1.819	-1.819	0.000	0.000	0.000
9	A	16	ASN	0	0.054	0.024	10.144	0.066	0.066	0.000	0.000	0.000
10	A	17	LYS	1	0.949	0.978	12.689	0.284	0.284	0.000	0.000	0.000
11	A	18	ALA	0	-0.022	-0.006	12.688	0.042	0.042	0.000	0.000	0.000
12	A	19	PHE	0	0.050	0.018	12.657	0.025	0.025	0.000	0.000	0.000
13	A	20	GLU	-1	-0.913	-0.969	14.469	-0.162	-0.162	0.000	0.000	0.000
14	A	21	ARG	1	0.915	0.959	16.573	0.272	0.272	0.000	0.000	0.000
15	A	22	ALA	0	0.010	0.014	16.453	0.021	0.021	0.000	0.000	0.000
16	A	23	LEU	0	-0.043	-0.023	17.966	0.022	0.022	0.000	0.000	0.000
17	A	24	ALA	0	-0.018	-0.001	20.292	0.017	0.017	0.000	0.000	0.000
18	A	25	VAL	0	-0.062	-0.025	21.336	0.011	0.011	0.000	0.000	0.000
19	A	26	TYR	0	-0.011	0.003	19.154	0.013	0.013	0.000	0.000	0.000
20	A	27	ASP	-1	-0.738	-0.867	22.588	-0.089	-0.089	0.000	0.000	0.000
21	A	28	LYS	1	0.875	0.932	24.675	0.057	0.057	0.000	0.000	0.000
22	A	29	ASP	-1	-0.919	-0.950	25.684	-0.057	-0.057	0.000	0.000	0.000
23	A	30	THR	0	-0.090	-0.057	23.450	0.001	0.001	0.000	0.000	0.000
24	A	31	PRO	0	0.026	0.017	24.928	-0.001	-0.001	0.000	0.000	0.000
25	A	32	ASP	-1	-0.895	-0.961	21.872	-0.084	-0.084	0.000	0.000	0.000
26	A	33	ARG	1	0.871	0.949	20.322	0.105	0.105	0.000	0.000	0.000
27	A	34	TRP	0	0.006	-0.028	16.104	-0.019	-0.019	0.000	0.000	0.000
28	A	35	ALA	0	0.050	0.030	15.795	-0.033	-0.033	0.000	0.000	0.000
29	A	36	ASN	0	-0.040	-0.017	17.012	-0.020	-0.020	0.000	0.000	0.000
30	A	37	VAL	0	-0.010	-0.007	14.347	-0.018	-0.018	0.000	0.000	0.000
31	A	38	ALA	0	-0.026	-0.025	12.389	-0.031	-0.031	0.000	0.000	0.000
32	A	39	ARG	1	0.922	0.980	12.571	0.127	0.127	0.000	0.000	0.000
33	A	40	ALA	0	-0.009	0.001	14.600	-0.007	-0.007	0.000	0.000	0.000
34	A	41	VAL	0	-0.104	-0.045	9.294	-0.017	-0.017	0.000	0.000	0.000
35	A	42	GLU	-1	-0.882	-0.947	9.469	-0.431	-0.431	0.000	0.000	0.000
36	A	43	GLY	0	-0.049	-0.013	6.410	-0.126	-0.126	0.000	0.000	0.000
37	A	44	ARG	1	0.751	0.853	4.248	1.780	1.983	0.000	-0.048	-0.154
38	A	45	THR	0	0.010	0.019	7.878	0.136	0.136	0.000	0.000	0.000
39	A	46	PRO	0	0.091	0.015	10.661	-0.025	-0.025	0.000	0.000	0.000
40	A	47	GLU	-1	-0.887	-0.946	13.214	-0.086	-0.086	0.000	0.000	0.000
41	A	48	GLU	-1	-0.875	-0.936	5.921	-0.709	-0.709	0.000	0.000	0.000
42	A	49	VAL	0	-0.021	-0.013	10.536	-0.032	-0.032	0.000	0.000	0.000
43	A	50	LYS	1	0.927	0.978	12.432	0.064	0.064	0.000	0.000	0.000
44	A	51	LYS	1	1.009	1.003	10.249	-0.155	-0.155	0.000	0.000	0.000
45	A	52	HIS	1	0.833	0.928	11.372	0.379	0.379	0.000	0.000	0.000
46	A	53	TYR	0	0.054	0.025	13.448	0.011	0.011	0.000	0.000	0.000
47	A	54	GLU	-1	-0.920	-0.962	16.962	-0.016	-0.016	0.000	0.000	0.000
48	A	55	ILE	0	0.034	0.016	13.629	0.012	0.012	0.000	0.000	0.000
49	A	56	LEU	0	0.022	0.018	17.138	0.006	0.006	0.000	0.000	0.000
50	A	57	VAL	0	-0.034	-0.024	18.716	0.013	0.013	0.000	0.000	0.000
51	A	58	GLU	-1	-0.976	-0.999	20.405	0.013	0.013	0.000	0.000	0.000
52	A	59	ASP	-1	-0.899	-0.932	18.489	-0.062	-0.062	0.000	0.000	0.000
53	A	60	ILE	0	-0.040	-0.024	21.811	0.006	0.006	0.000	0.000	0.000
54	A	61	LYS	1	0.968	0.983	24.626	0.033	0.033	0.000	0.000	0.000
55	A	62	TYR	0	-0.042	-0.014	24.486	0.008	0.008	0.000	0.000	0.000
56	A	63	ILE	0	-0.042	-0.021	23.792	0.004	0.004	0.000	0.000	0.000
57	A	64	GLU	-1	-0.975	-0.979	27.537	-0.041	-0.041	0.000	0.000	0.000
58	A	65	SER	0	-0.043	-0.023	29.581	0.005	0.005	0.000	0.000	0.000
59	A	66	GLY	0	-0.003	0.000	29.908	0.004	0.004	0.000	0.000	0.000
60	A	67	LYS	1	0.861	0.918	29.408	-0.003	-0.003	0.000	0.000	0.000
61	A	68	VAL	0	0.033	0.021	23.880	-0.005	-0.005	0.000	0.000	0.000
62	A	69	PRO	0	-0.012	0.007	24.350	0.004	0.004	0.000	0.000	0.000
63	A	70	PHE	0	-0.002	0.000	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)