FMO DATABASE

FMODB ID: 3QKYL

Calculation Name: 1JOS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JOS

Chain ID: A

ChEMBL ID:

UniProt ID: P45141

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptAll
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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-747063.765669
FMO2-HF: Nuclear repulsion	706553.015032
FMO2-HF: Total energy	-40510.750636
FMO2-MP2: Total energy	-40627.172604

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-46.58	-42.925	5.051	-3.971	-4.731	-0.042

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.976 / q_NPA : 0.976

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	9	ASP	-1	-0.843	-0.918	1.988	-55.793	-53.062	5.039	-3.796	-3.973	-0.042
4	A	10	ARG	1	0.871	0.930	3.559	36.419	36.873	0.003	-0.100	-0.356	0.000
5	A	11	VAL	0	-0.006	-0.006	4.636	3.967	4.109	-0.001	-0.016	-0.124	0.000
6	A	12	ALA	0	0.059	0.024	6.986	2.890	2.890	0.000	0.000	0.000	0.000
7	A	13	GLN	0	0.052	0.035	8.204	3.217	3.217	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.830	-0.906	8.725	-23.053	-23.053	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.010	-0.007	10.943	1.729	1.729	0.000	0.000	0.000	0.000
10	A	16	GLN	0	-0.042	-0.016	12.572	1.744	1.744	0.000	0.000	0.000	0.000
11	A	17	LYS	1	0.820	0.902	11.755	22.266	22.266	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.889	-0.959	15.556	-14.324	-14.324	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.021	-0.018	16.722	0.937	0.937	0.000	0.000	0.000	0.000
14	A	20	ALA	0	0.041	0.036	18.500	0.770	0.770	0.000	0.000	0.000	0.000
15	A	21	VAL	0	-0.002	0.002	20.340	0.778	0.778	0.000	0.000	0.000	0.000
16	A	22	ILE	0	-0.060	-0.032	19.212	0.669	0.669	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.002	-0.002	20.962	0.563	0.563	0.000	0.000	0.000	0.000
18	A	24	GLN	0	0.016	-0.002	24.332	0.481	0.481	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.838	0.912	23.621	11.857	11.857	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.808	-0.873	25.723	-10.133	-10.133	0.000	0.000	0.000	0.000
21	A	27	VAL	0	-0.025	0.004	26.648	0.349	0.349	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.788	0.868	29.401	9.625	9.625	0.000	0.000	0.000	0.000
23	A	29	ASP	-1	-0.781	-0.885	33.150	-8.124	-8.124	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.022	-0.015	34.625	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.788	0.880	36.545	7.671	7.671	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.005	0.017	30.181	0.000	0.000	0.000	0.000	0.000	0.000
27	A	33	GLY	0	0.000	0.002	32.234	-0.136	-0.136	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.029	-0.006	26.924	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.006	0.007	24.472	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	36	THR	0	-0.036	-0.011	23.240	-0.125	-0.125	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.026	-0.017	18.262	0.016	0.016	0.000	0.000	0.000	0.000
32	A	38	SER	0	-0.058	-0.061	19.450	0.022	0.022	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.801	-0.902	13.280	-19.539	-19.539	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.109	-0.061	11.592	0.593	0.593	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.755	-0.843	10.282	-19.773	-19.773	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.050	-0.037	7.217	0.904	0.904	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.019	-0.029	7.592	-1.661	-1.661	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.049	0.002	4.860	-1.322	-1.322	0.000	0.000	0.000	0.000
39	A	45	ASP	-1	-0.859	-0.901	5.242	-25.587	-25.587	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.054	-0.035	3.429	0.023	0.351	0.010	-0.059	-0.278	0.000
41	A	47	SER	0	-0.001	0.008	7.302	1.679	1.679	0.000	0.000	0.000	0.000
42	A	48	TYR	0	-0.037	-0.015	10.681	2.039	2.039	0.000	0.000	0.000	0.000
43	A	49	ALA	0	0.011	0.003	11.013	-1.847	-1.847	0.000	0.000	0.000	0.000
44	A	50	LYS	1	0.747	0.858	13.163	18.163	18.163	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.004	0.003	14.799	-0.836	-0.836	0.000	0.000	0.000	0.000
46	A	52	PHE	0	0.017	0.014	15.001	0.862	0.862	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.001	-0.014	18.959	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.062	0.040	22.161	0.154	0.154	0.000	0.000	0.000	0.000
49	A	55	PHE	0	-0.028	-0.030	25.587	-0.161	-0.161	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.021	0.006	28.899	0.046	0.046	0.000	0.000	0.000	0.000
51	A	57	PHE	0	-0.064	-0.032	31.539	0.255	0.255	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.816	-0.895	30.653	-9.279	-9.279	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.017	0.009	33.301	-0.078	-0.078	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.806	-0.894	36.121	-7.390	-7.390	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.886	-0.950	34.171	-8.328	-8.328	0.000	0.000	0.000	0.000
56	A	62	MET	0	-0.010	-0.001	34.573	-0.121	-0.121	0.000	0.000	0.000	0.000
57	A	63	ALA	0	-0.017	-0.010	35.606	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	64	ILE	0	0.014	0.017	29.659	-0.237	-0.237	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.815	-0.900	30.835	-9.520	-9.520	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.040	-0.021	31.924	-0.061	-0.061	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.033	0.010	30.937	-0.086	-0.086	0.000	0.000	0.000	0.000
62	A	68	MET	0	-0.026	-0.012	24.162	-0.405	-0.405	0.000	0.000	0.000	0.000
63	A	69	LYS	1	0.803	0.884	27.779	9.087	9.087	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.030	-0.010	29.982	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.016	-0.008	24.294	-0.162	-0.162	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.875	-0.916	24.710	-10.558	-10.558	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.933	0.970	25.697	8.619	8.619	0.000	0.000	0.000	0.000
68	A	74	ALA	0	-0.004	-0.004	26.383	0.001	0.001	0.000	0.000	0.000	0.000
69	A	75	SER	0	0.013	-0.013	21.575	-0.442	-0.442	0.000	0.000	0.000	0.000
70	A	76	PRO	0	-0.008	-0.010	21.618	-0.537	-0.537	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.056	-0.035	22.532	-0.362	-0.362	0.000	0.000	0.000	0.000
72	A	78	ILE	0	0.071	0.043	19.742	-0.288	-0.288	0.000	0.000	0.000	0.000
73	A	79	ARG	1	0.805	0.878	15.857	14.583	14.583	0.000	0.000	0.000	0.000
74	A	80	SER	0	-0.065	-0.041	18.398	-0.377	-0.377	0.000	0.000	0.000	0.000
75	A	81	LEU	0	-0.025	-0.012	20.462	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	82	LEU	0	0.045	0.016	15.166	-0.323	-0.323	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.003	-0.001	15.912	-0.774	-0.774	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.880	0.940	16.976	11.526	11.526	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.035	-0.005	17.442	0.124	0.124	0.000	0.000	0.000	0.000
80	A	86	MET	0	-0.015	-0.015	10.225	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.894	0.955	13.129	13.929	13.929	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.004	0.016	9.136	-0.589	-0.589	0.000	0.000	0.000	0.000
83	A	89	ARG	1	0.957	0.976	12.235	19.120	19.120	0.000	0.000	0.000	0.000
84	A	90	ILE	0	-0.027	-0.024	10.313	0.836	0.836	0.000	0.000	0.000	0.000
85	A	91	VAL	0	0.029	0.031	11.447	-1.408	-1.408	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.014	0.023	9.944	0.936	0.936	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.834	-0.901	12.693	-13.457	-13.457	0.000	0.000	0.000	0.000
88	A	94	ILE	0	-0.040	-0.026	14.913	-0.829	-0.829	0.000	0.000	0.000	0.000
89	A	95	ARG	1	0.953	0.982	17.145	14.435	14.435	0.000	0.000	0.000	0.000
90	A	96	PHE	0	0.051	0.020	18.699	-0.648	-0.648	0.000	0.000	0.000	0.000
91	A	97	ILE	0	-0.059	-0.031	18.654	0.246	0.246	0.000	0.000	0.000	0.000
92	A	98	TYR	0	0.014	-0.010	21.923	-0.358	-0.358	0.000	0.000	0.000	0.000
93	A	99	ASP	-1	-0.819	-0.862	21.353	-12.628	-12.628	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.023	-0.020	23.320	0.330	0.330	0.000	0.000	0.000	0.000
95	A	101	SER	0	-0.046	-0.038	22.151	0.188	0.188	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.033	-0.014	24.701	0.208	0.208	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.019	-0.012	25.486	-0.356	-0.356	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.908	-0.950	28.030	-8.793	-8.793	0.000	0.000	0.000	0.000
99	A	105	GLY	0	-0.008	0.009	29.662	0.223	0.223	0.000	0.000	0.000	0.000
100	A	106	MET	0	-0.071	-0.040	30.883	0.097	0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)