FMO DATABASE

FMODB ID: 6NJMZ

Calculation Name: 1G1K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G1K

Chain ID: A

ChEMBL ID:

UniProt ID: Q45996

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1126945.079333
FMO2-HF: Nuclear repulsion	1075801.028226
FMO2-HF: Total energy	-51144.051106
FMO2-MP2: Total energy	-51294.107078

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.
-0.591	2.321	1.635	-1.968	-2.58	0

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 : 0.036 / q_NPA : 0.022

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	LEU	0	0.011	0.025	3.871	-0.830	1.563	-0.020	-1.370	-1.004	0.005
4	A	5	LYS	1	0.815	0.890	4.062	0.582	0.660	-0.001	-0.010	-0.067	0.000
5	A	6	VAL	0	0.022	0.004	8.855	0.118	0.118	0.000	0.000	0.000	0.000
6	A	7	THR	0	-0.007	-0.004	12.506	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.009	0.012	15.022	0.029	0.029	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.016	0.010	18.826	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.043	-0.035	20.849	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.038	0.028	23.923	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.012	-0.020	27.618	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.028	0.023	31.026	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.834	0.898	34.462	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.037	-0.023	37.904	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.005	0.008	39.231	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.835	-0.897	36.171	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.040	-0.042	34.073	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.015	0.000	29.805	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.001	-0.012	26.190	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.028	-0.008	23.186	0.006	0.006	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.020	0.017	21.031	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.007	-0.001	17.285	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.007	-0.006	15.009	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.019	0.004	11.861	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.027	-0.001	10.156	0.093	0.093	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.807	-0.882	5.002	0.349	0.349	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.013	-0.002	6.203	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.038	0.019	8.369	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	30	LYS	1	0.817	0.893	4.278	-1.097	-1.004	-0.001	-0.009	-0.083	0.000
30	A	31	MET	0	-0.073	-0.016	2.966	-0.968	-0.822	1.660	-0.541	-1.266	-0.005
31	A	32	LYS	1	0.872	0.929	5.323	0.310	0.317	-0.001	0.000	-0.005	0.000
32	A	33	ASN	0	0.026	0.009	8.853	0.029	0.029	0.000	0.000	0.000	0.000
33	A	34	VAL	0	-0.028	-0.020	10.552	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.058	0.043	12.908	0.059	0.059	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.003	0.006	15.391	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	CYS	0	-0.058	-0.030	15.170	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.018	0.012	16.978	0.064	0.064	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.023	-0.011	17.338	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	40	TYR	0	0.069	0.038	19.694	0.032	0.032	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.020	0.002	19.338	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.015	-0.004	22.954	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.038	-0.020	25.590	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.697	-0.832	28.379	-0.098	-0.098	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.011	-0.001	31.670	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.094	-0.064	34.343	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.008	0.001	33.885	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.017	-0.008	29.794	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.839	-0.895	33.870	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.007	-0.001	29.799	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.021	0.001	32.412	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.032	-0.045	30.926	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.004	-0.008	25.730	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.801	-0.840	26.981	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.069	0.034	23.480	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.004	0.000	21.898	0.012	0.012	0.000	0.000	0.000	0.000
56	A	57	PRO	0	0.002	-0.015	21.434	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.042	0.003	15.084	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.069	-0.025	18.693	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.818	0.910	18.354	0.083	0.083	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.009	-0.025	22.841	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.022	0.008	24.683	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.036	-0.017	25.649	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.033	-0.003	27.577	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.008	0.004	22.567	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.024	-0.021	21.466	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.000	0.011	24.148	0.015	0.015	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.034	-0.033	24.653	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.002	0.008	26.646	0.014	0.014	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.027	0.005	28.300	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.020	-0.007	30.557	0.012	0.012	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.004	-0.010	31.975	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.060	0.041	31.079	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.050	-0.012	26.506	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.000	-0.003	25.293	0.015	0.015	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.004	0.011	24.182	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.024	0.003	20.646	0.024	0.024	0.000	0.000	0.000	0.000
77	A	78	LEU	0	0.001	0.000	21.008	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.000	-0.018	17.713	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.027	-0.020	19.717	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.715	-0.849	19.949	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.046	-0.038	19.481	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.079	-0.054	21.275	0.005	0.005	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.010	0.019	22.561	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.002	-0.004	18.356	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.912	-0.956	19.193	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.821	-0.911	21.206	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.008	0.012	15.539	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.005	0.018	13.950	0.024	0.024	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.010	-0.018	13.447	-0.036	-0.036	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.022	-0.016	13.732	0.048	0.048	0.000	0.000	0.000	0.000
91	A	92	ASP	-1	-0.800	-0.888	10.591	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.016	-0.002	13.269	0.033	0.033	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.034	-0.025	16.265	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.025	0.012	16.574	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.015	-0.002	18.617	0.006	0.006	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.051	-0.041	21.913	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.034	0.030	23.155	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.830	0.911	26.679	0.089	0.089	0.000	0.000	0.000	0.000
99	A	100	PHE	0	0.031	-0.003	26.236	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.859	0.919	31.629	0.069	0.069	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.023	-0.002	32.613	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.872	0.937	35.948	0.086	0.086	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.003	-0.008	38.689	0.002	0.002	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.005	0.001	36.644	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.002	-0.003	40.120	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.018	0.004	39.555	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.831	0.908	33.230	0.036	0.036	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.015	-0.011	33.253	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.035	-0.024	27.482	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.002	0.015	29.506	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.007	-0.012	24.762	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.008	-0.012	23.276	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.024	-0.007	21.175	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.035	0.001	15.691	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	LYS	1	0.814	0.894	20.044	0.227	0.227	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.830	-0.912	20.962	-0.265	-0.265	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.010	0.025	18.512	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.005	-0.002	17.700	-0.039	-0.039	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.078	-0.039	15.666	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.024	-0.014	11.948	0.018	0.018	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.021	0.015	12.775	-0.096	-0.096	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.739	-0.841	9.919	-0.453	-0.453	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.001	-0.009	11.881	0.047	0.047	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.102	-0.077	12.551	0.049	0.049	0.000	0.000	0.000	0.000
125	A	126	MET	0	0.009	0.017	14.760	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.016	0.010	11.924	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.867	0.929	9.966	1.186	1.186	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.026	0.026	7.078	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.001	0.003	4.792	-0.119	-0.069	-0.001	-0.005	-0.044	0.000
130	A	131	SER	0	-0.011	-0.018	4.930	0.359	0.504	-0.001	-0.033	-0.111	0.000
131	A	132	VAL	0	0.031	0.007	6.664	-0.140	-0.140	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.012	0.017	7.284	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.881	0.960	9.236	0.812	0.812	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.012	-0.005	12.955	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.022	0.000	15.019	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.098	0.059	18.826	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.082	-0.043	21.347	0.005	0.005	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.025	0.013	25.141	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.029	-0.007	28.578	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.021	0.020	31.042	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.800	-0.906	34.603	-0.034	-0.034	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.016	0.019	37.062	0.002	0.002	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.019	0.026	40.828	0.003	0.003	0.000	0.000	0.000	0.000

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