FMO DATABASE

FMODB ID: 2JZ6R

Calculation Name: 1JKG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JKG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UBU9

Base Structure: X-ray

Registration Date: 2023-09-20

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1258426.454011
FMO2-HF: Nuclear repulsion	1202370.509048
FMO2-HF: Total energy	-56055.944963
FMO2-MP2: Total energy	-56216.531941

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-2.01	2.331	0.861	-2.374	-2.828	-0.003

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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	4	VAL	0	-0.004	-0.001	2.660	-1.287	1.554	0.119	-1.546	-1.414	0.005
4	A	5	ASP	-1	-0.779	-0.868	2.884	-2.333	-1.207	0.734	-0.781	-1.079	-0.008
5	A	6	PHE	0	0.050	0.018	4.536	0.213	0.350	-0.001	-0.007	-0.128	0.000
6	A	7	LYS	1	0.835	0.894	5.710	0.397	0.397	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.021	-0.032	7.849	0.092	0.092	0.000	0.000	0.000	0.000
8	A	9	TYR	0	-0.077	-0.056	3.345	-0.275	-0.038	0.009	-0.040	-0.207	0.000
9	A	10	VAL	0	0.008	0.003	8.597	0.089	0.089	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.791	-0.874	11.517	-0.225	-0.225	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.041	-0.023	11.474	0.057	0.057	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.008	-0.008	12.713	0.028	0.028	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.008	-0.024	14.359	0.027	0.027	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.837	0.892	16.937	0.165	0.165	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.018	-0.011	16.664	0.012	0.012	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.013	0.001	18.396	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.925	-0.962	20.190	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.825	-0.885	21.771	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.010	-0.002	22.240	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.025	0.003	23.787	0.007	0.007	0.000	0.000	0.000	0.000
21	A	22	ASN	0	0.002	0.007	25.952	0.008	0.008	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.008	0.003	27.291	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	TYR	0	0.002	0.014	27.266	0.004	0.004	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.044	-0.012	28.046	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.033	-0.013	31.940	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.073	-0.058	31.653	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	MET	0	-0.024	0.001	32.735	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.778	-0.859	34.983	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.878	0.947	37.139	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.883	0.939	36.074	0.020	0.020	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.818	0.895	36.626	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.828	0.869	36.434	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.053	-0.016	33.013	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.015	0.004	31.157	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.054	0.026	30.856	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.943	0.978	30.540	0.022	0.022	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.007	0.012	26.948	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.020	-0.007	25.734	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	MET	0	-0.003	-0.006	21.783	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.040	0.013	25.887	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	THR	0	-0.023	-0.022	25.572	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.010	0.022	26.057	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	THR	0	0.006	-0.003	26.775	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.004	0.006	27.638	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.006	0.004	29.889	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.088	0.042	31.645	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.010	-0.025	34.229	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.008	-0.005	34.991	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.055	-0.016	35.894	0.001	0.001	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.015	0.013	33.549	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.001	0.008	33.108	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	SER	0	0.014	-0.010	31.496	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.033	0.037	31.026	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.078	-0.053	29.076	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.881	-0.950	32.284	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.032	0.001	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.043	-0.014	29.987	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.019	0.006	34.399	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.962	-0.972	36.461	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.013	-0.010	35.480	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.002	-0.015	31.447	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.829	-0.879	37.529	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.027	0.006	41.085	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.026	0.000	37.125	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.021	0.016	41.344	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.039	0.017	41.665	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.038	-0.044	38.223	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.967	-0.965	39.655	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	PHE	0	0.010	-0.011	33.557	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.041	-0.024	34.195	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ILE	0	-0.003	0.004	28.793	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.014	-0.008	31.423	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.011	-0.004	26.391	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.004	-0.013	22.558	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.847	-0.907	19.445	0.104	0.104	0.000	0.000	0.000	0.000
76	A	77	CYS	0	-0.077	-0.036	17.121	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.032	-0.008	14.148	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	PRO	0	-0.021	-0.007	9.368	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.043	-0.018	11.101	0.085	0.085	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.004	0.001	6.638	-0.278	-0.278	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.812	-0.909	5.802	0.565	0.565	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.973	-0.986	8.772	0.857	0.857	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.023	-0.008	11.242	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.045	-0.015	12.503	-0.060	-0.060	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.034	0.021	11.845	-0.045	-0.045	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.065	-0.037	11.263	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.024	-0.012	12.349	-0.047	-0.047	0.000	0.000	0.000	0.000
88	A	89	THR	0	0.025	0.016	10.064	0.057	0.057	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.027	-0.025	11.850	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.008	0.003	12.636	0.014	0.014	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.002	0.024	15.011	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.007	-0.008	17.499	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.003	-0.008	20.333	0.007	0.007	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.005	0.001	23.359	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.074	-0.042	26.655	0.008	0.008	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.070	0.041	30.009	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.026	-0.010	33.315	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.015	0.005	36.361	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.869	0.937	38.277	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.025	0.010	36.936	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.825	-0.913	42.366	0.008	0.008	0.000	0.000	0.000	0.000
102	A	103	GLY	0	-0.021	-0.018	45.928	0.001	0.001	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.100	-0.052	43.903	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.863	0.921	43.101	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	106	GLN	0	0.034	0.019	40.850	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.775	0.872	39.365	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.800	-0.895	36.391	0.029	0.029	0.000	0.000	0.000	0.000
108	A	109	PHE	0	-0.068	-0.032	30.633	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.042	0.031	28.752	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.025	-0.022	27.247	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ASN	0	-0.047	-0.030	23.416	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.039	0.011	21.920	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.029	0.029	17.159	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.003	0.003	18.057	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	116	THR	0	0.001	-0.005	16.573	0.022	0.022	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.013	0.017	14.866	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.023	-0.015	16.767	0.011	0.011	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.014	0.015	17.204	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.022	-0.007	19.112	0.017	0.017	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.029	-0.021	22.350	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.029	-0.010	23.529	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.000	-0.006	21.198	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	124	THR	0	-0.008	0.001	16.325	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.003	0.018	19.537	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	TRP	0	0.037	0.008	13.474	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.846	0.917	20.603	0.037	0.037	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.004	0.024	21.218	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.007	-0.011	20.667	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.038	-0.028	22.636	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.735	-0.846	23.592	0.041	0.041	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.011	0.017	26.313	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	PHE	0	0.017	0.013	28.327	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.882	0.940	31.148	-0.065	-0.065	0.000	0.000	0.000	0.000
134	A	135	PHE	0	0.029	0.018	33.814	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	GLN	0	-0.009	-0.033	32.961	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.769	-0.857	36.779	0.037	0.037	0.000	0.000	0.000	0.000
137	A	138	TRP	0	-0.016	-0.008	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.003	0.020	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.060	-0.040	42.658	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)