FMO DATABASE

FMODB ID: K3MG3

Calculation Name: 1J27-A-Xray372

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: 2023-06-19

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	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	98
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-700227.406256
FMO2-HF: Nuclear repulsion	662256.226909
FMO2-HF: Total energy	-37971.179347
FMO2-MP2: Total energy	-38083.963592

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.
-14.498	-13.923	15.001	-6.01	-9.566	-0.044

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 : -0.009 / 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	0.010	0.023	3.805	-0.591	2.100	-0.032	-1.451	-1.207	0.004
4	A	4	TYR	0	-0.004	-0.019	5.486	-0.136	-0.136	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.013	-0.004	9.715	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.049	0.035	13.236	0.045	0.045	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.053	-0.028	16.384	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.009	-0.034	19.585	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.039	-0.028	22.907	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.039	0.021	26.221	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.854	0.922	29.723	0.138	0.138	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.025	-0.018	31.977	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.857	-0.913	35.285	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.024	-0.024	38.355	0.006	0.006	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	0.003	42.676	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.913	0.938	44.527	0.087	0.087	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.035	0.027	45.135	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.063	0.022	40.261	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.924	0.952	40.636	0.106	0.106	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.836	-0.909	41.595	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.825	0.908	36.773	0.154	0.154	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.873	0.918	33.731	0.151	0.151	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.000	-0.003	36.963	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.003	0.010	38.664	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.002	0.002	32.738	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LYN	0	0.013	0.026	32.220	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.017	0.001	32.174	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.004	0.015	32.831	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.033	0.008	27.976	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.884	-0.925	27.896	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.946	0.971	28.584	0.096	0.096	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.013	-0.001	25.172	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.847	0.899	23.805	0.210	0.210	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.022	0.009	24.009	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.880	0.946	25.877	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.012	0.011	21.782	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.008	0.017	17.246	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.010	-0.003	17.793	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.032	-0.003	18.826	0.037	0.037	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.027	-0.004	20.508	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.006	-0.007	23.954	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.790	0.856	26.062	0.188	0.188	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.051	-0.024	25.164	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.061	0.023	27.872	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.058	0.033	32.676	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.059	-0.041	31.913	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.914	-0.945	36.363	-0.154	-0.154	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.007	0.013	39.271	0.010	0.010	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.027	-0.018	40.230	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.024	-0.003	41.419	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.035	0.039	37.619	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.754	-0.843	32.964	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.011	0.028	29.348	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.007	0.004	28.830	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.061	0.012	25.061	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.050	-0.020	20.788	0.013	0.013	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.027	-0.006	16.854	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.008	-0.002	15.331	0.055	0.055	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.018	0.013	8.369	-0.094	-0.094	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.018	0.001	10.231	0.180	0.180	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.019	-0.009	5.585	-0.483	-0.483	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.803	-0.900	6.924	0.474	0.474	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.006	-0.016	8.324	-0.109	-0.109	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.068	0.045	11.235	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.025	0.018	13.024	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.020	-0.009	11.618	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.823	-0.908	14.618	-0.165	-0.165	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.956	-0.968	17.036	0.049	0.049	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.014	-0.020	17.337	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.061	-0.007	17.935	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.821	0.887	20.429	0.175	0.175	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.027	-0.016	22.635	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.008	0.001	22.965	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.010	0.002	24.618	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.940	0.973	24.797	0.072	0.072	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.024	0.017	27.767	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.046	-0.029	28.210	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.039	-0.026	30.379	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.937	-0.967	31.196	-0.054	-0.054	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.088	-0.034	33.420	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.043	0.041	35.174	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.047	-0.023	37.828	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.039	-0.046	33.260	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.000	0.005	37.394	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.037	0.015	31.030	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.026	-0.006	34.344	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.003	-0.007	32.455	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.859	-0.920	27.863	-0.160	-0.160	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.955	-0.967	23.861	-0.306	-0.306	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.012	-0.019	21.168	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.959	0.984	18.783	0.424	0.424	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.013	-0.003	11.934	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.911	-0.937	13.415	-0.784	-0.784	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.012	-0.013	8.033	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.014	-0.011	8.131	0.187	0.187	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.849	-0.929	2.260	-17.331	-14.666	1.992	-2.508	-2.150	-0.036
98	A	98	LEU	0	-0.026	-0.012	1.910	3.511	-1.270	13.041	-2.051	-6.209	-0.012

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