FMO DATABASE

FMODB ID: 7JRKK

Calculation Name: 1J27-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J27

Chain ID: A

ChEMBL ID:

UniProt ID: Q84BR1

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	99
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-701297.662172
FMO2-HF: Nuclear repulsion	663307.344898
FMO2-HF: Total energy	-37990.317274
FMO2-MP2: Total energy	-38103.203363

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.
-13.884	-13.332	15.958	-6.897	-9.613	-0.043

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 : -0.007 / q_NPA : -0.002

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	ALA	0	0.006	0.022	3.805	-0.304	2.164	-0.022	-1.327	-1.119	0.003
4	A	4	TYR	0	-0.001	-0.018	5.482	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.010	-0.005	9.716	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.052	0.035	13.235	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.053	-0.028	16.386	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.008	-0.034	19.584	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.042	-0.029	22.908	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.037	0.020	26.220	0.016	0.016	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.856	0.922	29.725	0.126	0.126	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.023	-0.018	31.976	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.857	-0.913	35.286	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.024	-0.025	38.355	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.033	0.004	40.972	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.032	0.005	42.675	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.915	0.938	44.527	0.081	0.081	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.032	0.025	45.135	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.063	0.022	40.262	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.925	0.952	40.636	0.103	0.103	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.836	-0.909	41.594	-0.082	-0.082	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.825	0.907	36.773	0.146	0.146	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.876	0.921	33.722	0.146	0.146	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.003	-0.004	36.962	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.005	0.010	38.663	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.004	0.001	32.737	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LYN	0	0.011	0.024	32.219	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.019	0.002	32.173	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.008	0.016	32.829	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.030	0.007	27.975	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.883	-0.925	27.894	-0.174	-0.174	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.945	0.971	28.582	0.087	0.087	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.016	-0.002	25.170	0.008	0.008	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.848	0.899	23.803	0.202	0.202	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.020	0.010	24.006	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.880	0.946	25.874	0.057	0.057	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.012	0.009	21.781	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.009	0.017	17.244	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.008	-0.003	17.791	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.036	-0.005	18.825	0.033	0.033	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.029	-0.003	20.507	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.007	-0.008	23.953	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.789	0.856	26.062	0.182	0.182	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.052	-0.024	25.164	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.063	0.023	27.873	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.059	0.033	32.678	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.059	-0.040	31.913	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.916	-0.945	36.364	-0.147	-0.147	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.005	0.014	39.271	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.024	-0.019	40.231	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.024	-0.002	41.419	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.037	0.038	37.620	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.752	-0.842	32.965	-0.171	-0.171	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.010	0.028	29.349	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.006	0.004	28.830	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.064	0.012	25.062	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.051	-0.020	20.787	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.026	-0.006	16.854	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	-0.001	15.330	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.017	0.012	8.369	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.019	0.000	10.230	0.175	0.175	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.023	-0.011	5.584	-0.474	-0.474	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.802	-0.900	6.923	0.613	0.613	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.006	-0.016	8.325	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.067	0.044	11.237	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.027	0.019	13.023	-0.055	-0.055	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.018	-0.008	11.617	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.825	-0.908	14.617	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.957	-0.968	17.038	0.082	0.082	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.021	-0.022	17.336	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.052	-0.005	17.936	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.818	0.886	20.428	0.131	0.131	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.027	-0.016	22.634	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.005	0.002	22.964	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.008	0.000	24.617	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.943	0.975	24.798	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.023	0.016	27.766	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.048	-0.029	28.209	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.038	-0.025	30.378	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.937	-0.967	31.195	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.093	-0.036	33.419	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.047	0.042	35.173	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.046	-0.022	37.828	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.042	-0.048	33.260	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.000	0.004	37.393	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.036	0.016	31.032	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.023	-0.004	34.346	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.004	-0.008	32.457	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.858	-0.920	27.865	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.955	-0.967	23.862	-0.279	-0.279	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.013	-0.019	21.170	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.961	0.985	18.785	0.392	0.392	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.010	-0.003	11.935	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.908	-0.937	13.416	-0.728	-0.728	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.015	-0.014	8.038	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.013	-0.012	8.103	0.146	0.146	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.851	-0.931	2.233	-16.793	-14.264	2.088	-2.471	-2.147	-0.036
98	A	98	LEU	0	-0.029	-0.014	1.907	3.921	-1.486	13.781	-2.829	-5.545	-0.007
99	A	99	NME	0	0.001	0.004	3.303	-0.721	0.241	0.111	-0.270	-0.802	-0.003

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