FMO DATABASE

FMODB ID: LL849

Calculation Name: 1JNP-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JNP

Chain ID: A

ChEMBL ID:

UniProt ID: P56280

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	103
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-893734.574628
FMO2-HF: Nuclear repulsion	850297.207479
FMO2-HF: Total energy	-43437.367149
FMO2-MP2: Total energy	-43565.016635

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:ACE )

Summations of interaction energy for fragment #1(A:7: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.
-0.913	1.446	-0.001	-0.982	-1.372	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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	9	ALA	0	0.042	0.027	3.620	-0.010	1.543	-0.012	-0.731	-0.810	-0.002
4	A	10	GLU	-1	-0.875	-0.967	5.625	-0.469	-0.469	0.000	0.000	0.000	0.000
5	A	11	THR	0	0.042	0.015	8.051	0.135	0.135	0.000	0.000	0.000	0.000
6	A	12	PRO	0	-0.031	-0.021	9.794	0.002	0.002	0.000	0.000	0.000	0.000
7	A	13	ALA	0	-0.012	-0.010	12.928	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	14	HIS	1	0.853	0.906	13.952	0.115	0.115	0.000	0.000	0.000	0.000
9	A	15	PRO	0	0.077	0.052	15.779	0.020	0.020	0.000	0.000	0.000	0.000
10	A	16	ASN	0	-0.028	0.012	18.804	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.855	0.904	22.503	0.021	0.021	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.032	0.018	19.499	0.000	0.000	0.000	0.000	0.000	0.000
13	A	19	TRP	0	-0.008	-0.016	23.470	0.000	0.000	0.000	0.000	0.000	0.000
14	A	20	ILE	0	0.019	0.009	25.269	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	21	TRP	0	-0.093	-0.043	26.003	0.008	0.008	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.842	-0.958	27.179	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.876	0.922	27.814	0.057	0.057	0.000	0.000	0.000	0.000
18	A	24	HIS	0	0.052	0.047	24.894	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	VAL	0	0.003	0.021	22.441	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	26	TYR	0	0.014	-0.046	21.771	0.006	0.006	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.016	0.011	21.552	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	28	ASP	-1	-0.721	-0.857	18.383	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.868	-0.932	21.267	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	30	PHE	0	-0.072	-0.015	17.746	0.015	0.015	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.915	0.957	19.915	0.011	0.011	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.824	0.885	15.461	0.072	0.072	0.000	0.000	0.000	0.000
27	A	33	SER	0	0.003	-0.010	18.689	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	34	TRP	0	0.009	-0.012	13.252	-0.025	-0.025	0.000	0.000	0.000	0.000
29	A	35	LEU	0	0.029	0.000	18.061	0.019	0.019	0.000	0.000	0.000	0.000
30	A	36	PRO	0	-0.034	0.016	18.901	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	37	VAL	0	-0.011	-0.002	17.784	0.010	0.010	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.060	-0.036	20.392	0.006	0.006	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.030	0.004	22.274	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.888	0.954	23.816	0.142	0.142	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.115	0.042	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	ASN	0	-0.145	-0.072	28.628	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.851	-0.904	30.357	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.807	0.898	24.621	0.143	0.143	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.002	-0.012	26.837	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	46	GLN	0	0.020	0.003	21.539	0.017	0.017	0.000	0.000	0.000	0.000
41	A	47	VAL	0	0.034	0.029	20.771	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	48	ILE	0	-0.024	-0.017	15.505	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	49	LEU	0	-0.001	-0.016	17.404	0.013	0.013	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.860	0.885	12.856	0.422	0.422	0.000	0.000	0.000	0.000
45	A	51	GLN	0	-0.005	0.023	12.778	0.060	0.060	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.939	-0.975	14.105	-0.163	-0.163	0.000	0.000	0.000	0.000
47	A	53	ASP	-1	-0.917	-0.949	16.606	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.045	-0.008	18.399	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.073	-0.049	21.944	0.013	0.013	0.000	0.000	0.000	0.000
50	A	56	LEU	0	0.039	0.007	24.678	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	57	GLY	0	-0.038	-0.018	26.678	0.005	0.005	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.957	-0.969	29.306	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.031	-0.018	30.865	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	MET	0	0.014	0.046	31.262	0.001	0.001	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.037	-0.053	32.810	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	62	PRO	0	0.031	-0.006	34.797	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	63	SER	0	0.054	0.022	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	64	GLN	0	0.005	0.039	36.742	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	LEU	0	0.023	0.047	30.739	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	66	VAL	0	-0.018	-0.048	34.851	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.070	-0.023	35.449	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	TYR	0	-0.060	-0.062	27.296	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.889	-0.941	29.222	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.044	-0.022	25.135	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	71	PRO	0	0.018	0.042	26.986	0.007	0.007	0.000	0.000	0.000	0.000
66	A	72	LEU	0	0.057	0.069	28.301	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	73	MET	0	0.006	-0.016	28.009	0.001	0.001	0.000	0.000	0.000	0.000
68	A	74	TRP	0	0.104	0.034	23.545	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	75	GLN	0	-0.065	-0.030	25.084	0.003	0.003	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.022	0.034	21.005	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	TYR	0	-0.015	-0.005	24.551	0.010	0.010	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.005	-0.019	25.609	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.855	0.941	25.979	0.058	0.058	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.838	-0.926	19.781	-0.100	-0.100	0.000	0.000	0.000	0.000
75	A	81	ARG	1	0.902	0.963	22.121	0.058	0.058	0.000	0.000	0.000	0.000
76	A	82	TYR	0	0.036	-0.030	19.463	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.840	0.935	24.733	0.047	0.047	0.000	0.000	0.000	0.000
78	A	84	SER	0	0.003	0.010	28.240	0.002	0.002	0.000	0.000	0.000	0.000
79	A	85	ALA	0	-0.007	-0.014	29.455	0.005	0.005	0.000	0.000	0.000	0.000
80	A	86	ASP	-1	-0.836	-0.895	31.968	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.039	-0.051	33.481	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	MET	0	0.005	0.030	30.712	0.001	0.001	0.000	0.000	0.000	0.000
83	A	89	TYR	0	-0.066	-0.073	28.134	0.002	0.002	0.000	0.000	0.000	0.000
84	A	90	TRP	0	0.067	0.028	23.823	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	GLN	0	-0.063	-0.023	20.365	0.011	0.011	0.000	0.000	0.000	0.000
86	A	92	ILE	0	0.033	0.027	15.828	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.054	-0.018	17.531	0.005	0.005	0.000	0.000	0.000	0.000
88	A	94	TYR	0	-0.015	-0.016	12.598	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	95	HIS	0	0.030	0.032	11.512	0.040	0.040	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.001	0.039	8.163	0.047	0.047	0.000	0.000	0.000	0.000
91	A	97	LYN	0	0.040	0.044	4.438	0.017	0.131	-0.001	-0.010	-0.102	0.000
92	A	98	PHE	0	-0.147	-0.048	4.811	-1.226	-1.202	-0.001	-0.040	0.018	0.000
93	A	99	ARG	1	0.887	0.937	3.508	0.564	1.014	0.014	-0.187	-0.276	0.000
94	A	100	ASP	-1	-0.920	-0.958	4.314	0.455	0.673	-0.001	-0.014	-0.202	0.000
95	A	101	VAL	0	0.066	0.030	6.400	0.133	0.133	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.886	-0.927	7.714	-0.524	-0.524	0.000	0.000	0.000	0.000
97	A	103	ASP	-1	-0.753	-0.829	9.419	-0.412	-0.412	0.000	0.000	0.000	0.000
98	A	104	MET	0	-0.006	-0.004	11.849	-0.025	-0.025	0.000	0.000	0.000	0.000
99	A	105	LEU	0	-0.042	0.005	14.774	0.017	0.017	0.000	0.000	0.000	0.000
100	A	106	LEU	0	-0.015	0.004	17.278	0.010	0.010	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.846	-0.954	20.611	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.023	0.010	23.411	0.009	0.009	0.000	0.000	0.000	0.000
103	A	109	NME	0	-0.013	-0.001	26.878	0.005	0.005	0.000	0.000	0.000	0.000

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