FMO DATABASE

FMODB ID: 492QN

Calculation Name: 4K02-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4K02

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SX65

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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1020253.986481
FMO2-HF: Nuclear repulsion	972026.696128
FMO2-HF: Total energy	-48227.290354
FMO2-MP2: Total energy	-48366.367472

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:10:ALA)

Summations of interaction energy for fragment #1(A:10: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.
-8.274	-2.941	5.07	-3.533	-6.87	-0.02

Interaction energy analysis for fragmet #1(A:10:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.009

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

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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	12	ASP	-1	-0.777	-0.858	3.304	-2.095	-0.219	0.019	-0.875	-1.020	0.001
4	A	13	PRO	0	0.008	0.001	2.940	-0.153	0.725	0.104	-0.289	-0.693	-0.001
5	A	14	PRO	0	0.014	0.011	3.880	0.076	0.244	0.000	0.007	-0.175	0.000
6	A	15	LEU	0	0.012	0.000	6.476	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	16	HIS	0	-0.008	0.000	2.418	-6.039	-3.712	4.948	-2.356	-4.919	-0.020
8	A	17	MET	0	-0.032	-0.023	4.519	-0.486	-0.402	-0.001	-0.020	-0.063	0.000
9	A	18	LEU	0	-0.042	-0.017	6.973	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	19	GLY	0	-0.006	0.002	7.757	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	20	PHE	0	-0.053	-0.033	7.340	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.956	-0.973	6.180	1.120	1.120	0.000	0.000	0.000	0.000
13	A	22	PHE	0	-0.005	-0.026	5.769	-0.328	-0.328	0.000	0.000	0.000	0.000
14	A	23	ASP	-1	-0.866	-0.905	8.832	0.450	0.450	0.000	0.000	0.000	0.000
15	A	24	GLU	-1	-0.808	-0.874	11.857	0.338	0.338	0.000	0.000	0.000	0.000
16	A	25	LEU	0	0.018	-0.011	8.899	0.080	0.080	0.000	0.000	0.000	0.000
17	A	26	SER	0	0.012	-0.014	13.538	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	27	PRO	0	0.004	-0.005	17.191	0.013	0.013	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.002	-0.009	19.374	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	29	ARG	1	0.752	0.845	18.202	-0.335	-0.335	0.000	0.000	0.000	0.000
21	A	30	ILE	0	-0.009	0.032	12.420	0.035	0.035	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.009	-0.012	13.605	-0.047	-0.047	0.000	0.000	0.000	0.000
23	A	32	GLY	0	0.037	0.016	11.474	0.191	0.191	0.000	0.000	0.000	0.000
24	A	33	ARG	1	0.782	0.875	11.251	-0.710	-0.710	0.000	0.000	0.000	0.000
25	A	34	LEU	0	0.054	0.023	10.702	0.133	0.133	0.000	0.000	0.000	0.000
26	A	35	PRO	0	0.032	0.017	12.127	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	36	VAL	0	-0.012	0.009	14.624	0.000	0.000	0.000	0.000	0.000	0.000
28	A	37	SER	0	0.067	0.024	13.513	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	38	PRO	0	0.032	-0.012	16.628	0.005	0.005	0.000	0.000	0.000	0.000
30	A	39	VAL	0	0.005	0.012	12.629	0.001	0.001	0.000	0.000	0.000	0.000
31	A	40	CYS	0	-0.004	0.025	13.652	0.024	0.024	0.000	0.000	0.000	0.000
32	A	41	CYS	0	-0.071	-0.028	15.629	0.014	0.014	0.000	0.000	0.000	0.000
33	A	42	GLN	0	0.029	0.020	19.429	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.011	-0.020	22.113	0.002	0.002	0.000	0.000	0.000	0.000
35	A	44	PHE	0	-0.039	-0.016	24.762	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.927	0.970	23.704	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.041	0.024	23.051	0.006	0.006	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.012	0.006	16.495	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	48	HIS	0	0.016	0.010	17.577	0.002	0.002	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.042	0.018	18.388	0.024	0.024	0.000	0.000	0.000	0.000
41	A	50	GLY	0	0.003	-0.012	18.152	0.012	0.012	0.000	0.000	0.000	0.000
42	A	51	VAL	0	0.024	0.012	13.020	0.013	0.013	0.000	0.000	0.000	0.000
43	A	52	SER	0	-0.007	-0.009	14.492	0.061	0.061	0.000	0.000	0.000	0.000
44	A	53	ALA	0	0.008	0.004	16.734	0.025	0.025	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.005	0.010	10.287	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.006	-0.002	12.120	0.053	0.053	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.014	-0.009	13.264	0.041	0.041	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.864	-0.949	14.393	0.173	0.173	0.000	0.000	0.000	0.000
49	A	58	SER	0	-0.036	-0.045	8.830	0.060	0.060	0.000	0.000	0.000	0.000
50	A	59	LEU	0	0.002	-0.008	10.867	0.017	0.017	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.017	0.014	13.271	-0.033	-0.033	0.000	0.000	0.000	0.000
52	A	61	SER	0	-0.034	-0.010	13.141	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	62	MET	0	0.002	-0.004	9.117	0.052	0.052	0.000	0.000	0.000	0.000
54	A	63	GLY	0	0.050	0.019	13.181	-0.038	-0.038	0.000	0.000	0.000	0.000
55	A	64	ALA	0	0.001	0.003	16.380	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	65	HIS	0	-0.025	-0.013	13.180	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	66	MET	0	-0.014	0.002	14.339	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	67	ALA	0	0.010	0.003	17.207	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.136	-0.068	19.410	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	69	GLY	0	0.016	0.000	20.809	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	70	PHE	0	-0.017	-0.012	14.444	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	71	LYS	1	0.873	0.961	18.285	-0.096	-0.096	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.989	0.994	17.953	0.038	0.038	0.000	0.000	0.000	0.000
64	A	73	VAL	0	0.007	0.002	16.676	0.000	0.000	0.000	0.000	0.000	0.000
65	A	74	ALA	0	-0.019	-0.014	17.773	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	75	GLY	0	0.064	0.049	17.914	0.006	0.006	0.000	0.000	0.000	0.000
67	A	76	ILE	0	-0.089	-0.053	19.592	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	77	GLN	0	0.000	0.006	22.827	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.028	0.038	18.303	0.013	0.013	0.000	0.000	0.000	0.000
70	A	79	SER	0	-0.005	-0.011	22.172	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	80	ILE	0	-0.029	-0.002	19.653	0.015	0.015	0.000	0.000	0.000	0.000
72	A	81	ASN	0	-0.004	0.013	23.546	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	82	HIS	0	0.033	0.020	20.813	0.021	0.021	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.049	-0.024	25.245	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	84	LYS	1	0.919	0.959	26.268	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.010	-0.004	24.907	0.008	0.008	0.000	0.000	0.000	0.000
77	A	86	ALA	0	0.003	-0.008	20.869	0.006	0.006	0.000	0.000	0.000	0.000
78	A	87	ASP	-1	-0.818	-0.907	22.492	0.097	0.097	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.004	-0.018	20.351	0.009	0.009	0.000	0.000	0.000	0.000
80	A	89	GLY	0	-0.004	0.010	20.265	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.800	-0.889	20.831	0.132	0.132	0.000	0.000	0.000	0.000
82	A	91	LEU	0	-0.029	-0.010	15.103	0.005	0.005	0.000	0.000	0.000	0.000
83	A	92	VAL	0	0.019	0.006	15.922	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	93	PHE	0	0.012	-0.007	15.784	0.046	0.046	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.025	0.004	14.381	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	95	GLU	-1	-0.786	-0.887	15.872	0.318	0.318	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.000	0.009	16.311	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	97	THR	0	0.032	0.009	18.031	0.017	0.017	0.000	0.000	0.000	0.000
89	A	98	PRO	0	-0.002	0.014	20.998	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	99	VAL	0	-0.047	-0.027	23.244	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	100	SER	0	-0.018	-0.013	26.135	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	101	THR	0	0.026	0.014	23.964	0.010	0.010	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.043	0.029	26.598	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	103	LYS	1	0.930	0.957	26.651	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	104	THR	0	0.000	-0.004	26.752	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	105	ILE	0	0.027	0.015	25.807	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	GLN	0	-0.006	-0.011	21.072	0.014	0.014	0.000	0.000	0.000	0.000
98	A	107	VAL	0	-0.010	-0.001	24.149	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	108	TRP	0	0.037	0.017	18.326	0.013	0.013	0.000	0.000	0.000	0.000
100	A	109	GLU	-1	-0.829	-0.892	22.044	0.159	0.159	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.020	-0.006	16.585	0.027	0.027	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.811	0.913	19.833	-0.260	-0.260	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.039	0.016	16.746	0.040	0.040	0.000	0.000	0.000	0.000
104	A	113	TRP	0	-0.007	-0.010	19.729	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.776	0.906	19.942	-0.098	-0.098	0.000	0.000	0.000	0.000
106	A	115	THR	0	-0.017	0.013	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.024	0.004	22.027	0.002	0.002	0.000	0.000	0.000	0.000
108	A	117	GLN	0	0.019	-0.012	21.170	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	118	LYS	1	0.934	0.970	25.151	-0.069	-0.069	0.000	0.000	0.000	0.000
110	A	119	ASP	-1	-0.822	-0.910	27.437	0.106	0.106	0.000	0.000	0.000	0.000
111	A	120	LYS	1	0.902	0.932	23.013	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.009	0.011	24.157	0.014	0.014	0.000	0.000	0.000	0.000
113	A	122	ASN	0	-0.047	-0.024	26.186	0.015	0.015	0.000	0.000	0.000	0.000
114	A	123	LYS	1	0.899	0.967	20.366	-0.238	-0.238	0.000	0.000	0.000	0.000
115	A	124	ILE	0	0.006	0.012	25.012	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.018	-0.008	23.886	0.011	0.011	0.000	0.000	0.000	0.000
117	A	126	ILE	0	-0.043	-0.027	19.860	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.010	-0.029	21.379	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.011	0.010	22.974	0.021	0.021	0.000	0.000	0.000	0.000
120	A	129	SER	0	0.015	-0.009	20.642	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	130	ARG	1	0.850	0.906	22.775	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	131	VAL	0	0.056	0.029	18.558	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	132	THR	0	-0.017	-0.003	21.854	0.000	0.000	0.000	0.000	0.000	0.000
124	A	133	LEU	0	0.022	0.007	17.806	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	134	ILE	0	0.007	0.014	21.968	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	135	CYS	0	-0.031	-0.003	21.743	0.011	0.011	0.000	0.000	0.000	0.000
127	A	136	ASN	0	-0.030	-0.019	22.478	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ALA)