FMO DATABASE

FMODB ID: JQN49

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	OptH
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	-833269.263097
FMO2-HF: Nuclear repulsion	791172.986873
FMO2-HF: Total energy	-42096.276224
FMO2-MP2: Total energy	-42220.509901

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.
-3.551	-0.907	0.12	-1.014	-1.749	-0.001

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 : -0.018 / q_NPA : -0.032

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	0.009	-0.001	2.734	-0.893	1.549	0.124	-0.988	-1.578	-0.001
4	B	5	ARG	1	0.784	0.863	4.682	0.834	0.862	-0.001	-0.007	-0.020	0.000
5	B	6	ALA	0	0.011	0.004	8.436	-0.108	-0.108	0.000	0.000	0.000	0.000
6	B	7	GLU	-1	-0.756	-0.845	5.389	-4.057	-4.057	0.000	0.000	0.000	0.000
7	B	8	ILE	0	-0.009	-0.012	9.290	0.214	0.214	0.000	0.000	0.000	0.000
8	B	9	TYR	0	-0.005	-0.024	4.901	-0.032	-0.023	-0.001	-0.013	0.005	0.000
9	B	10	TRP	0	-0.027	-0.004	11.121	0.091	0.091	0.000	0.000	0.000	0.000
10	B	11	ALA	0	0.031	0.011	12.349	0.047	0.047	0.000	0.000	0.000	0.000
11	B	12	ASP	-1	-0.824	-0.909	14.339	0.130	0.130	0.000	0.000	0.000	0.000
12	B	13	LEU	0	-0.149	-0.068	16.660	0.029	0.029	0.000	0.000	0.000	0.000
13	B	14	GLY	0	-0.112	-0.114	17.350	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	15	PRO	0	0.114	0.113	18.442	0.031	0.031	0.000	0.000	0.000	0.000
15	B	16	PRO	0	0.017	0.000	21.161	-0.030	-0.030	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.003	-0.004	23.943	0.005	0.005	0.000	0.000	0.000	0.000
17	B	18	GLY	0	0.016	0.004	27.658	-0.013	-0.013	0.000	0.000	0.000	0.000
18	B	19	SER	0	-0.025	-0.038	28.780	0.004	0.004	0.000	0.000	0.000	0.000
19	B	20	GLN	0	-0.033	0.013	28.314	-0.011	-0.011	0.000	0.000	0.000	0.000
20	B	21	PRO	0	0.025	0.000	23.130	0.010	0.010	0.000	0.000	0.000	0.000
21	B	22	ALA	0	0.056	0.052	20.664	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.928	0.957	22.462	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	24	ARG	1	0.916	0.954	14.186	-0.046	-0.046	0.000	0.000	0.000	0.000
24	B	25	ARG	1	0.860	0.930	17.940	0.044	0.044	0.000	0.000	0.000	0.000
25	B	26	PRO	0	0.042	0.040	15.556	0.014	0.014	0.000	0.000	0.000	0.000
26	B	27	VAL	0	-0.027	-0.017	12.793	0.039	0.039	0.000	0.000	0.000	0.000
27	B	28	LEU	0	0.026	0.008	12.441	-0.089	-0.089	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.014	0.014	8.014	0.148	0.148	0.000	0.000	0.000	0.000
29	B	30	ILE	0	0.006	-0.003	11.069	-0.070	-0.070	0.000	0.000	0.000	0.000
30	B	31	GLN	0	-0.041	-0.011	9.324	0.049	0.049	0.000	0.000	0.000	0.000
31	B	32	SER	0	0.019	0.011	9.982	-0.131	-0.131	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.699	-0.868	6.373	-1.209	-1.209	0.000	0.000	0.000	0.000
33	B	34	PRO	0	-0.030	-0.016	6.812	0.145	0.145	0.000	0.000	0.000	0.000
34	B	35	TYR	0	0.007	0.010	9.259	0.147	0.147	0.000	0.000	0.000	0.000
35	B	36	ASN	0	0.004	0.004	5.301	0.517	0.517	0.000	0.000	0.000	0.000
36	B	37	ALA	0	-0.007	-0.002	4.504	0.436	0.554	-0.001	-0.006	-0.110	0.000
37	B	38	SER	0	-0.056	-0.013	5.395	0.218	0.265	-0.001	0.000	-0.046	0.000
38	B	39	ARG	1	0.981	0.957	8.056	-0.496	-0.496	0.000	0.000	0.000	0.000
39	B	40	LEU	0	-0.041	0.004	10.472	0.024	0.024	0.000	0.000	0.000	0.000
40	B	41	ALA	0	0.033	0.008	9.580	0.190	0.190	0.000	0.000	0.000	0.000
41	B	42	THR	0	-0.006	0.006	10.927	0.091	0.091	0.000	0.000	0.000	0.000
42	B	43	VAL	0	0.029	0.004	7.611	0.036	0.036	0.000	0.000	0.000	0.000
43	B	44	ILE	0	0.013	0.019	10.925	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	45	ALA	0	0.004	-0.013	12.864	-0.101	-0.101	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.019	0.021	14.650	0.054	0.054	0.000	0.000	0.000	0.000
46	B	47	VAL	0	-0.021	-0.016	17.060	-0.035	-0.035	0.000	0.000	0.000	0.000
47	B	48	ILE	0	0.002	0.010	16.384	-0.008	-0.008	0.000	0.000	0.000	0.000
48	B	49	THR	0	-0.057	-0.037	20.169	0.025	0.025	0.000	0.000	0.000	0.000
49	B	50	SER	0	-0.018	-0.024	23.523	-0.018	-0.018	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.013	-0.004	25.956	0.014	0.014	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.830	-0.898	28.177	-0.083	-0.083	0.000	0.000	0.000	0.000
52	B	53	ALA	0	0.024	-0.011	31.306	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	54	LEU	0	-0.029	-0.028	31.718	0.001	0.001	0.000	0.000	0.000	0.000
54	B	55	ALA	0	-0.021	0.011	27.543	0.003	0.003	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.011	0.007	28.609	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	57	MET	0	0.039	0.001	28.449	0.012	0.012	0.000	0.000	0.000	0.000
57	B	58	PRO	0	-0.051	-0.024	28.874	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	59	GLY	0	-0.014	-0.008	26.628	0.005	0.005	0.000	0.000	0.000	0.000
59	B	60	ASN	0	-0.008	0.005	24.254	-0.018	-0.018	0.000	0.000	0.000	0.000
60	B	61	VAL	0	-0.009	0.003	21.209	0.002	0.002	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.860	-0.921	22.752	-0.171	-0.171	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.066	-0.041	18.084	-0.032	-0.032	0.000	0.000	0.000	0.000
63	B	64	PRO	0	0.039	0.016	21.888	0.012	0.012	0.000	0.000	0.000	0.000
64	B	65	ALA	0	0.041	0.004	21.757	-0.033	-0.033	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.052	-0.030	21.567	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	67	THR	0	-0.035	-0.009	18.128	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	68	THR	0	-0.008	-0.007	16.886	-0.043	-0.043	0.000	0.000	0.000	0.000
68	B	69	ARG	1	0.933	0.971	14.277	0.520	0.520	0.000	0.000	0.000	0.000
69	B	70	LEU	0	0.014	0.019	16.927	0.016	0.016	0.000	0.000	0.000	0.000
70	B	71	PRO	0	-0.034	-0.013	19.385	0.010	0.010	0.000	0.000	0.000	0.000
71	B	72	ARG	1	0.930	0.942	22.649	0.126	0.126	0.000	0.000	0.000	0.000
72	B	73	ASP	-1	-0.817	-0.888	23.364	-0.204	-0.204	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.060	-0.031	21.374	0.009	0.009	0.000	0.000	0.000	0.000
74	B	75	VAL	0	0.025	0.012	23.231	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	76	VAL	0	-0.006	-0.001	18.472	0.002	0.002	0.000	0.000	0.000	0.000
76	B	77	ASN	0	0.058	0.045	20.908	0.013	0.013	0.000	0.000	0.000	0.000
77	B	78	VAL	0	-0.004	-0.003	20.678	0.003	0.003	0.000	0.000	0.000	0.000
78	B	79	THR	0	-0.022	-0.038	22.346	0.014	0.014	0.000	0.000	0.000	0.000
79	B	80	ALA	0	-0.038	-0.008	22.547	0.019	0.019	0.000	0.000	0.000	0.000
80	B	81	ILE	0	0.009	0.006	18.308	-0.019	-0.019	0.000	0.000	0.000	0.000
81	B	82	VAL	0	-0.013	-0.008	16.380	0.029	0.029	0.000	0.000	0.000	0.000
82	B	83	THR	0	-0.005	-0.013	15.009	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	84	LEU	0	-0.006	0.000	12.874	0.011	0.011	0.000	0.000	0.000	0.000
84	B	85	ASN	0	0.031	0.013	12.513	0.066	0.066	0.000	0.000	0.000	0.000
85	B	86	LYS	1	0.880	0.949	6.007	-1.530	-1.530	0.000	0.000	0.000	0.000
86	B	87	THR	0	-0.011	-0.015	8.402	0.139	0.139	0.000	0.000	0.000	0.000
87	B	88	ASP	-1	-0.880	-0.937	10.209	0.346	0.346	0.000	0.000	0.000	0.000
88	B	89	LEU	0	-0.102	-0.046	7.945	-0.225	-0.225	0.000	0.000	0.000	0.000
89	B	90	THR	0	0.010	0.013	8.474	0.174	0.174	0.000	0.000	0.000	0.000
90	B	91	ASP	-1	-0.874	-0.935	8.933	-0.104	-0.104	0.000	0.000	0.000	0.000
91	B	92	ARG	1	0.880	0.930	6.039	2.135	2.135	0.000	0.000	0.000	0.000
92	B	93	VAL	0	-0.033	-0.017	8.985	0.088	0.088	0.000	0.000	0.000	0.000
93	B	94	GLY	0	-0.053	-0.045	11.319	0.038	0.038	0.000	0.000	0.000	0.000
94	B	95	GLU	-1	-0.956	-0.961	9.619	-1.258	-1.258	0.000	0.000	0.000	0.000
95	B	96	VAL	0	-0.021	-0.008	11.445	0.122	0.122	0.000	0.000	0.000	0.000
96	B	97	PRO	0	0.038	0.022	13.742	-0.040	-0.040	0.000	0.000	0.000	0.000
97	B	98	ALA	0	0.067	0.014	15.666	0.034	0.034	0.000	0.000	0.000	0.000
98	B	99	SER	0	-0.003	0.001	16.487	0.018	0.018	0.000	0.000	0.000	0.000
99	B	100	LEU	0	0.077	0.030	18.565	0.021	0.021	0.000	0.000	0.000	0.000
100	B	101	MET	0	0.004	0.006	12.965	0.029	0.029	0.000	0.000	0.000	0.000
101	B	102	HIS	0	-0.007	0.009	17.020	0.043	0.043	0.000	0.000	0.000	0.000
102	B	103	GLU	-1	-0.980	-0.986	19.747	-0.190	-0.190	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.043	0.018	17.152	0.028	0.028	0.000	0.000	0.000	0.000
104	B	105	ASP	-1	-0.874	-0.938	17.008	-0.304	-0.304	0.000	0.000	0.000	0.000
105	B	106	ARG	1	0.896	0.946	19.634	0.205	0.205	0.000	0.000	0.000	0.000
106	B	107	GLY	0	0.017	0.011	22.723	0.021	0.021	0.000	0.000	0.000	0.000
107	B	108	LEU	0	0.004	-0.012	17.474	0.018	0.018	0.000	0.000	0.000	0.000
108	B	109	ARG	1	0.962	0.978	20.514	0.197	0.197	0.000	0.000	0.000	0.000
109	B	110	ARG	1	0.953	0.989	23.967	0.107	0.107	0.000	0.000	0.000	0.000
110	B	111	VAL	0	-0.059	-0.031	23.614	0.011	0.011	0.000	0.000	0.000	0.000
111	B	112	LEU	0	-0.056	-0.030	21.273	0.012	0.012	0.000	0.000	0.000	0.000
112	B	113	ASP	-1	-0.944	-0.946	25.745	-0.043	-0.043	0.000	0.000	0.000	0.000
113	B	114	LEU	0	-0.072	-0.037	22.169	-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)