FMO DATABASE

FMODB ID: 438JN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-700219.729724
FMO2-HF: Nuclear repulsion	662248.151418
FMO2-HF: Total energy	-37971.578306
FMO2-MP2: Total energy	-38084.296529

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.
-14.092	-8.907	5.122	-3.74	-6.566	-0.016

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 : 0.002 / q_NPA : 0.010

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	0.011	0.022	3.805	-0.771	2.160	-0.033	-1.587	-1.310	0.005
4	A	4	TYR	0	-0.009	-0.022	5.429	-0.357	-0.357	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.017	-0.001	9.723	0.200	0.200	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.049	0.033	13.122	0.018	0.018	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.056	-0.026	16.392	0.003	0.003	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.005	-0.032	19.488	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.026	-0.024	22.911	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.030	0.016	26.129	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.822	0.908	29.725	0.132	0.132	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.018	-0.014	32.050	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.839	-0.903	35.255	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.015	-0.024	38.444	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.030	0.010	41.128	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.048	-0.007	43.075	0.004	0.004	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.900	0.932	44.917	0.078	0.078	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.029	0.024	45.631	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.063	0.025	40.449	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.921	0.950	41.101	0.089	0.089	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.806	-0.890	42.067	-0.078	-0.078	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.818	0.899	37.305	0.139	0.139	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.849	0.901	34.658	0.128	0.128	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.002	-0.005	37.443	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.013	0.002	39.157	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.011	0.007	33.216	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	LYN	0	0.051	0.052	32.528	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.018	0.000	32.658	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.000	0.013	33.200	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.040	0.013	28.420	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.848	-0.904	28.386	-0.147	-0.147	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.943	0.971	29.065	0.078	0.078	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.024	-0.006	25.535	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.821	0.881	24.393	0.163	0.163	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.025	0.004	24.485	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.870	0.947	25.745	0.048	0.048	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.014	0.007	21.887	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.006	0.020	17.633	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.012	-0.013	18.287	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.025	0.001	19.204	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.022	-0.004	20.989	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.007	-0.008	24.438	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.794	0.856	26.529	0.164	0.164	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.046	-0.021	25.629	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.061	0.023	28.032	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.058	0.034	33.009	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.056	-0.040	32.417	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.914	-0.945	36.805	-0.142	-0.142	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.006	0.007	39.710	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	TRP	0	0.032	-0.014	40.686	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.033	0.002	41.766	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.041	0.039	37.757	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.772	-0.841	33.431	-0.156	-0.156	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.013	0.027	29.455	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.004	-0.001	28.915	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.068	0.021	25.183	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.053	-0.022	21.100	0.015	0.015	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.033	-0.019	17.163	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.002	0.003	15.461	0.055	0.055	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.023	0.012	8.723	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.026	0.006	10.278	0.173	0.173	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.006	-0.005	5.527	-0.602	-0.602	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.808	-0.909	6.801	0.320	0.320	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.012	-0.010	8.338	-0.076	-0.076	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.048	0.034	11.245	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.031	0.023	12.835	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.023	-0.005	11.709	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.808	-0.891	14.600	-0.219	-0.219	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.962	-0.971	17.049	0.044	0.044	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.020	-0.027	17.221	0.018	0.018	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.057	-0.008	18.025	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.807	0.876	20.442	0.197	0.197	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.036	-0.016	22.602	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.010	-0.001	22.947	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.012	0.002	24.639	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.947	0.978	24.620	0.066	0.066	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.025	0.017	27.830	0.006	0.006	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.025	-0.019	28.426	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.036	-0.025	30.425	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.952	-0.974	31.377	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.093	-0.032	33.407	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.043	0.037	35.218	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.051	-0.024	37.894	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.037	-0.045	33.411	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.004	0.003	37.412	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.040	0.020	31.079	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.029	-0.011	34.352	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.004	-0.009	32.495	0.002	0.002	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.845	-0.909	27.804	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.876	-0.918	24.114	-0.314	-0.314	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.006	-0.009	21.168	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.848	0.923	18.629	0.409	0.409	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.000	-0.006	11.910	0.011	0.011	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.898	-0.938	13.392	-0.771	-0.771	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.007	-0.012	7.990	-0.035	-0.035	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.009	-0.006	8.167	0.168	0.168	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.797	-0.881	2.562	-13.148	-11.531	0.608	-1.075	-1.150	-0.014
98	A	98	LEU	0	-0.026	-0.007	2.084	0.441	1.078	4.547	-1.078	-4.106	-0.007

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