FMO DATABASE

FMODB ID: N3MLQ

Calculation Name: 1JOS-A-Xray309

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: 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	102
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-752211.547541
FMO2-HF: Nuclear repulsion	711531.002824
FMO2-HF: Total energy	-40680.544717
FMO2-MP2: Total energy	-40797.584803

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:6:ACE )

Summations of interaction energy for fragment #1(A:6:ACE )

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.
0.689	1.978	0.027	-0.531	-0.784	0.001

Interaction energy analysis for fragmet #1(A:6:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.024

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	8	SER	0	0.089	0.035	3.351	0.280	1.418	0.027	-0.485	-0.680	0.001
4	A	9	ASP	-1	-0.868	-0.912	4.799	-0.538	-0.384	0.000	-0.008	-0.146	0.000
5	A	10	ARG	1	0.931	0.973	6.857	0.875	0.875	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.024	0.002	8.324	0.146	0.146	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.058	0.025	9.100	0.084	0.084	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.002	-0.004	10.612	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.969	-1.001	12.514	-0.264	-0.264	0.000	0.000	0.000	0.000
10	A	15	ILE	0	0.018	0.004	13.067	0.041	0.041	0.000	0.000	0.000	0.000
11	A	16	GLN	0	0.005	0.014	14.967	0.034	0.034	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.919	0.955	15.851	0.251	0.251	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.891	-0.965	18.403	-0.119	-0.119	0.000	0.000	0.000	0.000
14	A	19	ILE	0	-0.041	-0.027	18.618	0.015	0.015	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.037	0.030	20.866	0.013	0.013	0.000	0.000	0.000	0.000
16	A	21	VAL	0	-0.004	-0.003	22.740	0.010	0.010	0.000	0.000	0.000	0.000
17	A	22	ILE	0	-0.059	-0.025	22.115	0.008	0.008	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.024	0.005	22.755	0.007	0.007	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.021	-0.033	26.404	0.002	0.002	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.810	0.885	27.272	0.057	0.057	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.876	-0.952	28.508	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	27	VAL	0	-0.020	0.019	28.228	0.004	0.004	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.855	0.931	31.250	0.026	0.026	0.000	0.000	0.000	0.000
24	A	29	ASP	-1	-0.807	-0.898	34.282	0.000	0.000	0.000	0.000	0.000	0.000
25	A	30	PRO	0	-0.028	-0.030	35.826	0.000	0.000	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.930	0.966	37.585	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.025	0.028	31.063	0.001	0.001	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.023	-0.007	33.445	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	34	MET	0	-0.035	0.022	28.768	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	VAL	0	0.032	0.023	25.614	0.003	0.003	0.000	0.000	0.000	0.000
31	A	36	THR	0	-0.022	-0.015	24.422	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	37	VAL	0	-0.049	-0.026	19.977	0.006	0.006	0.000	0.000	0.000	0.000
33	A	38	SER	0	-0.037	-0.051	20.662	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.813	-0.912	14.790	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.118	-0.052	12.562	0.003	0.003	0.000	0.000	0.000	0.000
36	A	41	GLU	-1	-0.911	-0.930	10.847	0.168	0.168	0.000	0.000	0.000	0.000
37	A	42	VAL	0	-0.045	-0.028	7.744	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	43	SER	0	-0.030	-0.021	7.763	0.095	0.095	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.033	-0.001	4.184	-0.213	-0.203	0.000	-0.023	0.013	0.000
40	A	45	ASP	-1	-0.850	-0.914	4.486	0.128	0.115	0.000	-0.015	0.029	0.000
41	A	46	LEU	0	-0.078	-0.049	5.731	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.010	0.007	8.228	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.010	0.005	10.962	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.012	-0.003	11.472	0.022	0.022	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.867	0.937	13.642	-0.185	-0.185	0.000	0.000	0.000	0.000
46	A	51	ILE	0	0.011	0.001	15.475	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.027	0.024	15.618	0.013	0.013	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.001	-0.009	19.864	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.051	0.028	23.231	0.005	0.005	0.000	0.000	0.000	0.000
50	A	55	PHE	0	-0.014	-0.031	26.539	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.040	0.000	29.969	0.001	0.001	0.000	0.000	0.000	0.000
52	A	57	PHE	0	-0.059	-0.034	32.634	0.000	0.000	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.892	-0.948	32.085	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	HIS	0	0.021	0.001	34.055	0.002	0.002	0.000	0.000	0.000	0.000
55	A	60	ASP	-1	-0.925	-0.960	37.253	0.012	0.012	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.911	-0.975	34.599	0.026	0.026	0.000	0.000	0.000	0.000
57	A	62	MET	0	0.037	0.013	35.235	0.001	0.001	0.000	0.000	0.000	0.000
58	A	63	ALA	0	-0.071	-0.022	36.453	0.000	0.000	0.000	0.000	0.000	0.000
59	A	64	ILE	0	0.043	0.030	30.529	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.804	-0.880	31.604	0.029	0.029	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.047	-0.026	32.195	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.041	0.020	31.803	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	68	MET	0	-0.025	-0.017	24.701	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.855	0.911	28.282	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	70	GLY	0	-0.042	-0.017	30.379	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.008	-0.008	25.396	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.896	-0.926	25.642	0.030	0.030	0.000	0.000	0.000	0.000
68	A	73	LYS	1	0.895	0.949	26.709	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	74	ALA	0	-0.033	-0.017	27.951	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	75	SER	0	0.028	0.001	23.025	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.004	0.003	23.608	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	TYR	0	0.003	0.003	24.617	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.093	0.065	21.792	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	79	ARG	1	0.868	0.916	17.812	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.082	-0.058	21.164	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.019	-0.010	23.706	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.039	0.021	17.579	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.008	0.006	19.222	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	84	LYS	1	0.905	0.954	20.259	0.059	0.059	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.072	-0.036	21.105	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	86	MET	0	0.006	0.003	13.844	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.890	0.955	17.654	0.105	0.105	0.000	0.000	0.000	0.000
83	A	88	LEU	0	0.016	0.023	12.934	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	89	ARG	1	0.969	0.978	14.797	0.104	0.104	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.038	-0.028	12.885	0.020	0.020	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.008	0.016	14.081	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	92	PRO	0	0.022	0.035	12.044	0.021	0.021	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.920	-0.947	14.404	0.021	0.021	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.035	-0.023	15.835	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	ARG	1	0.959	0.986	17.093	-0.110	-0.110	0.000	0.000	0.000	0.000
91	A	96	PHE	0	0.025	0.012	19.317	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.047	-0.031	18.490	0.011	0.011	0.000	0.000	0.000	0.000
93	A	98	TYR	0	0.073	0.035	22.218	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	99	ASP	-1	-0.809	-0.855	21.388	0.039	0.039	0.000	0.000	0.000	0.000
95	A	100	GLN	0	-0.039	-0.029	23.611	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.060	-0.050	22.540	0.003	0.003	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.015	-0.014	25.140	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.002	0.004	26.876	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.927	-0.950	29.054	0.007	0.007	0.000	0.000	0.000	0.000
100	A	105	GLY	0	-0.013	0.001	31.105	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.088	-0.063	32.303	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	107	NME	0	0.022	0.021	35.761	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE )