FMO DATABASE

FMODB ID: 3JLKL

Calculation Name: 5HKC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HKC

Chain ID: B

ChEMBL ID:

UniProt ID: P9WII3

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptHSide
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	113
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-833275.918846
FMO2-HF: Nuclear repulsion	791178.907326
FMO2-HF: Total energy	-42097.01152
FMO2-MP2: Total energy	-42221.149719

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(B:2:VAL)

Summations of interaction energy for fragment #1(B:2:VAL)

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.
-4.964	-1.465	0.038	-1.592	-1.945	0.003

Interaction energy analysis for fragmet #1(B:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.003

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	B	4	SER	0	0.010	-0.007	3.326	-1.635	1.669	0.041	-1.579	-1.767	0.003
4	B	5	ARG	1	0.762	0.831	4.757	0.857	0.882	-0.001	-0.005	-0.019	0.000
5	B	6	ALA	0	0.012	-0.002	8.496	-0.047	-0.047	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.746	-0.826	5.464	-4.495	-4.495	0.000	0.000	0.000	0.000
7	B	8	ILE	0	-0.012	-0.015	9.466	0.154	0.154	0.000	0.000	0.000	0.000
8	B	9	TYR	0	-0.004	-0.024	5.258	-0.283	-0.283	0.000	0.000	0.000	0.000
9	B	10	TRP	0	-0.019	0.000	11.277	0.205	0.205	0.000	0.000	0.000	0.000
10	B	11	ALA	0	0.033	0.013	12.170	-0.079	-0.079	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.802	-0.886	13.990	-0.266	-0.266	0.000	0.000	0.000	0.000
12	B	13	LEU	0	-0.101	-0.046	15.996	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	14	GLY	0	0.042	-0.016	17.022	0.036	0.036	0.000	0.000	0.000	0.000
14	B	15	PRO	0	-0.083	-0.016	17.534	0.022	0.022	0.000	0.000	0.000	0.000
15	B	16	PRO	0	0.030	0.009	20.357	-0.006	-0.006	0.000	0.000	0.000	0.000
16	B	17	SER	0	0.004	-0.002	23.173	0.016	0.016	0.000	0.000	0.000	0.000
17	B	18	GLY	0	0.017	0.006	26.866	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	19	SER	0	-0.023	-0.015	28.067	0.001	0.001	0.000	0.000	0.000	0.000
19	B	20	GLN	0	-0.022	-0.001	27.726	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	21	PRO	0	0.026	0.001	22.538	0.004	0.004	0.000	0.000	0.000	0.000
21	B	22	ALA	0	0.046	0.046	20.065	0.004	0.004	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.925	0.955	21.989	0.211	0.211	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.870	0.929	14.229	0.414	0.414	0.000	0.000	0.000	0.000
24	B	25	ARG	1	0.880	0.939	17.692	0.332	0.332	0.000	0.000	0.000	0.000
25	B	26	PRO	0	0.040	0.040	15.604	-0.044	-0.044	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.027	-0.021	12.598	0.080	0.080	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.017	0.007	12.636	-0.138	-0.138	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.008	0.012	8.015	0.169	0.169	0.000	0.000	0.000	0.000
29	B	30	ILE	0	0.009	-0.003	11.158	0.025	0.025	0.000	0.000	0.000	0.000
30	B	31	GLN	0	-0.038	-0.007	9.402	0.174	0.174	0.000	0.000	0.000	0.000
31	B	32	SER	0	0.038	0.019	9.963	-0.139	-0.139	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.709	-0.863	6.253	-1.294	-1.294	0.000	0.000	0.000	0.000
33	B	34	PRO	0	-0.023	-0.012	6.811	0.160	0.160	0.000	0.000	0.000	0.000
34	B	35	TYR	0	0.012	0.014	9.196	0.156	0.156	0.000	0.000	0.000	0.000
35	B	36	ASN	0	0.005	-0.001	5.495	0.344	0.344	0.000	0.000	0.000	0.000
36	B	37	ALA	0	-0.007	0.003	4.387	0.110	0.229	-0.001	-0.008	-0.109	0.000
37	B	38	SER	0	-0.059	-0.020	5.293	0.314	0.365	-0.001	0.000	-0.050	0.000
38	B	39	ARG	1	0.969	0.959	8.057	-0.430	-0.430	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.026	0.006	10.469	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	41	ALA	0	0.031	0.006	9.567	0.031	0.031	0.000	0.000	0.000	0.000
41	B	42	THR	0	-0.003	0.004	10.900	-0.055	-0.055	0.000	0.000	0.000	0.000
42	B	43	VAL	0	0.033	0.005	7.603	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	ILE	0	0.002	0.014	10.913	0.041	0.041	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.003	-0.011	12.894	-0.129	-0.129	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.019	0.022	14.713	0.094	0.094	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.015	-0.012	17.176	-0.063	-0.063	0.000	0.000	0.000	0.000
47	B	48	ILE	0	-0.003	0.008	16.570	0.025	0.025	0.000	0.000	0.000	0.000
48	B	49	THR	0	-0.067	-0.042	20.231	0.012	0.012	0.000	0.000	0.000	0.000
49	B	50	SER	0	-0.041	-0.054	23.597	-0.020	-0.020	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.056	-0.034	26.166	0.017	0.017	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.817	-0.872	28.351	-0.202	-0.202	0.000	0.000	0.000	0.000
52	B	53	ALA	0	0.031	-0.004	31.496	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	54	LEU	0	-0.022	-0.023	31.656	0.002	0.002	0.000	0.000	0.000	0.000
54	B	55	ALA	0	-0.022	0.008	27.681	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.013	0.007	28.741	-0.012	-0.012	0.000	0.000	0.000	0.000
56	B	57	MET	0	0.042	0.004	28.479	0.015	0.015	0.000	0.000	0.000	0.000
57	B	58	PRO	0	-0.038	-0.020	28.983	-0.013	-0.013	0.000	0.000	0.000	0.000
58	B	59	GLY	0	-0.014	-0.009	26.711	0.000	0.000	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.008	0.005	24.364	-0.030	-0.030	0.000	0.000	0.000	0.000
60	B	61	VAL	0	-0.011	0.000	21.365	0.013	0.013	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.836	-0.901	22.901	-0.280	-0.280	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.055	-0.039	18.163	-0.028	-0.028	0.000	0.000	0.000	0.000
63	B	64	PRO	0	0.047	0.020	22.067	0.007	0.007	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.027	0.003	21.961	-0.039	-0.039	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.029	-0.022	21.753	-0.020	-0.020	0.000	0.000	0.000	0.000
66	B	67	THR	0	-0.041	-0.011	18.351	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	68	THR	0	0.006	-0.003	17.095	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	69	ARG	1	0.894	0.958	14.990	0.568	0.568	0.000	0.000	0.000	0.000
69	B	70	LEU	0	0.021	0.022	17.111	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	71	PRO	0	-0.024	-0.015	19.647	0.030	0.030	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.933	0.952	22.906	0.249	0.249	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.826	-0.895	23.653	-0.306	-0.306	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.049	-0.027	21.648	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	75	VAL	0	0.013	0.011	23.426	0.003	0.003	0.000	0.000	0.000	0.000
75	B	76	VAL	0	0.000	0.001	18.620	-0.021	-0.021	0.000	0.000	0.000	0.000
76	B	77	ASN	0	0.047	0.027	21.045	0.041	0.041	0.000	0.000	0.000	0.000
77	B	78	VAL	0	-0.004	-0.003	20.654	-0.017	-0.017	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.020	-0.025	22.428	0.015	0.015	0.000	0.000	0.000	0.000
79	B	80	ALA	0	-0.040	-0.010	22.665	0.019	0.019	0.000	0.000	0.000	0.000
80	B	81	ILE	0	0.002	0.004	18.280	-0.048	-0.048	0.000	0.000	0.000	0.000
81	B	82	VAL	0	-0.012	-0.006	16.191	0.042	0.042	0.000	0.000	0.000	0.000
82	B	83	THR	0	0.004	-0.010	15.071	-0.066	-0.066	0.000	0.000	0.000	0.000
83	B	84	LEU	0	-0.003	0.004	12.530	0.055	0.055	0.000	0.000	0.000	0.000
84	B	85	ASN	0	-0.013	-0.019	12.159	0.035	0.035	0.000	0.000	0.000	0.000
85	B	86	LYS	1	0.851	0.936	6.000	-0.250	-0.250	0.000	0.000	0.000	0.000
86	B	87	THR	0	-0.024	-0.015	7.453	-0.237	-0.237	0.000	0.000	0.000	0.000
87	B	88	ASP	-1	-0.845	-0.914	9.212	-0.237	-0.237	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.081	-0.035	7.382	0.001	0.001	0.000	0.000	0.000	0.000
89	B	90	THR	0	0.009	-0.015	8.011	-0.093	-0.093	0.000	0.000	0.000	0.000
90	B	91	ASP	-1	-0.873	-0.918	8.965	-0.699	-0.699	0.000	0.000	0.000	0.000
91	B	92	ARG	1	0.852	0.906	6.145	2.501	2.501	0.000	0.000	0.000	0.000
92	B	93	VAL	0	-0.034	-0.021	9.268	0.208	0.208	0.000	0.000	0.000	0.000
93	B	94	GLY	0	-0.039	-0.037	11.532	0.134	0.134	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.961	-0.960	9.643	-1.361	-1.361	0.000	0.000	0.000	0.000
95	B	96	VAL	0	-0.021	-0.012	11.641	0.156	0.156	0.000	0.000	0.000	0.000
96	B	97	PRO	0	0.037	0.022	13.893	-0.021	-0.021	0.000	0.000	0.000	0.000
97	B	98	ALA	0	0.075	0.015	15.709	0.018	0.018	0.000	0.000	0.000	0.000
98	B	99	SER	0	0.009	0.006	16.596	0.008	0.008	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.053	0.019	18.644	0.018	0.018	0.000	0.000	0.000	0.000
100	B	101	MET	0	0.014	0.019	13.468	-0.007	-0.007	0.000	0.000	0.000	0.000
101	B	102	HIS	0	-0.004	0.002	17.126	0.036	0.036	0.000	0.000	0.000	0.000
102	B	103	GLU	-1	-0.846	-0.894	19.824	-0.238	-0.238	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.033	0.015	17.177	0.022	0.022	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.863	-0.912	16.956	-0.426	-0.426	0.000	0.000	0.000	0.000
105	B	106	ARG	1	0.772	0.865	19.684	0.272	0.272	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.020	0.012	22.793	0.025	0.025	0.000	0.000	0.000	0.000
107	B	108	LEU	0	0.006	-0.012	17.486	0.016	0.016	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.956	0.975	20.337	0.276	0.276	0.000	0.000	0.000	0.000
109	B	110	ARG	1	0.955	0.990	23.982	0.187	0.187	0.000	0.000	0.000	0.000
110	B	111	VAL	0	-0.053	-0.029	23.928	0.015	0.015	0.000	0.000	0.000	0.000
111	B	112	LEU	0	-0.055	-0.027	21.335	0.008	0.008	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.943	-0.948	25.748	-0.114	-0.114	0.000	0.000	0.000	0.000
113	B	114	LEU	0	-0.071	-0.035	22.207	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL)