FMO DATABASE

FMODB ID: Q13QY

Calculation Name: 5H9K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H9K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7YT09

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439060.357919
FMO2-HF: Nuclear repulsion	1379154.040781
FMO2-HF: Total energy	-59906.317138
FMO2-MP2: Total energy	-60076.851191

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:3:VAL)

Summations of interaction energy for fragment #1(A:3: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.
-8.029	0.108	2.582	-3.508	-7.209	-0.008

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.007

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	5	SER	0	0.000	-0.012	3.091	-2.573	0.217	0.027	-1.330	-1.488	0.001
4	A	6	ILE	0	-0.034	-0.001	3.361	-0.607	0.167	0.057	-0.357	-0.474	-0.003
5	A	7	PRO	0	0.009	0.014	5.330	0.074	0.114	-0.001	0.000	-0.038	0.000
6	A	8	THR	0	0.043	0.019	7.960	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.056	0.017	11.438	0.002	0.002	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.104	-0.026	9.262	0.017	0.017	0.000	0.000	0.000	0.000
9	A	11	ASN	0	0.041	0.012	11.462	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.056	0.006	10.787	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.031	-0.015	11.782	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.025	0.004	14.905	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.005	0.004	15.893	0.025	0.025	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.897	0.955	17.255	0.169	0.169	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.016	0.017	12.732	0.011	0.011	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.033	0.017	16.901	0.011	0.011	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.012	0.001	17.433	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.010	-0.008	18.651	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	PHE	0	-0.032	-0.016	13.326	0.012	0.012	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.838	-0.931	16.660	-0.273	-0.273	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.024	-0.007	13.680	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.014	0.005	15.572	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.938	0.987	18.225	0.200	0.200	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.007	0.008	15.574	0.016	0.016	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.070	-0.040	12.185	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.047	0.015	17.673	0.016	0.016	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.006	0.015	21.325	0.007	0.007	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.871	-0.930	21.890	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.037	-0.015	19.951	0.011	0.011	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.002	-0.006	23.091	0.003	0.003	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.009	0.004	19.835	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.002	-0.011	23.229	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.025	0.024	24.787	0.005	0.005	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.000	-0.019	21.592	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.824	0.911	18.795	0.162	0.162	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.818	-0.897	21.265	-0.120	-0.120	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.036	-0.011	23.046	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.881	-0.936	22.510	-0.111	-0.111	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.001	0.024	26.771	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.032	-0.027	29.706	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.049	0.024	28.133	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.817	0.873	23.046	0.130	0.130	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.094	-0.019	26.988	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.817	-0.899	20.349	-0.179	-0.179	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.946	0.970	23.652	0.138	0.138	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.032	-0.041	16.344	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.085	-0.047	19.804	0.014	0.014	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.016	-0.010	17.465	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.044	0.019	16.988	0.032	0.032	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.018	0.008	16.307	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.009	-0.009	11.289	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.003	0.018	8.825	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.020	-0.002	11.451	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.002	-0.007	13.253	0.021	0.021	0.000	0.000	0.000	0.000
55	A	57	ASN	0	0.029	0.006	14.699	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.029	0.012	15.128	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.075	0.063	19.869	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.060	0.046	20.673	0.000	0.000	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.884	0.923	21.558	0.113	0.113	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.016	0.003	21.396	0.016	0.016	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.048	0.046	23.266	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.922	-0.956	21.527	-0.137	-0.137	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.044	-0.028	15.273	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.924	0.962	15.867	0.152	0.152	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.035	-0.005	8.146	0.016	0.016	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.023	0.007	9.787	0.043	0.043	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.001	0.007	7.170	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.019	-0.016	3.409	-0.273	0.107	0.031	-0.068	-0.343	0.000
69	A	71	THR	0	-0.007	-0.003	4.581	-0.014	0.180	-0.001	-0.022	-0.171	0.000
70	A	72	VAL	0	-0.008	0.004	2.513	-3.799	-1.903	0.948	-0.827	-2.017	-0.005
71	A	73	SER	0	-0.018	-0.014	3.839	0.538	0.848	0.003	-0.038	-0.274	0.000
72	A	74	GLY	0	0.021	0.014	5.731	0.472	0.472	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.043	-0.022	6.344	0.132	0.132	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.059	0.019	8.115	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.032	0.019	10.086	0.082	0.082	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.034	-0.021	6.517	0.051	0.051	0.000	0.000	0.000	0.000
77	A	79	TYR	0	0.011	0.004	5.872	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.036	-0.016	2.441	-1.047	-0.028	0.955	-0.605	-1.369	0.000
79	A	81	PHE	0	0.006	-0.009	4.567	-0.184	-0.072	-0.001	-0.021	-0.090	0.000
80	A	82	GLN	0	0.039	0.035	4.229	0.162	0.242	-0.001	-0.004	-0.075	0.000
81	A	84	THR	0	0.036	0.020	11.842	0.043	0.043	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.019	0.000	15.067	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	86	THR	0	0.010	-0.002	18.550	0.008	0.008	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.066	-0.045	21.777	0.013	0.013	0.000	0.000	0.000	0.000
85	A	88	GLY	0	-0.005	0.007	20.423	0.009	0.009	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.038	-0.003	17.895	0.007	0.007	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.000	-0.025	13.096	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.034	-0.009	11.710	0.025	0.025	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.021	0.002	5.534	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.022	-0.016	8.209	0.100	0.100	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.018	0.003	2.387	-0.837	-0.295	0.565	-0.236	-0.870	-0.001
92	A	95	MET	0	-0.033	-0.025	7.390	0.144	0.144	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.045	0.042	9.311	-0.131	-0.131	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.008	0.005	11.671	0.070	0.070	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.018	-0.009	15.125	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.869	-0.961	17.176	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.029	-0.043	19.369	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.735	-0.845	21.769	-0.158	-0.158	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.034	0.000	19.130	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.029	-0.032	23.530	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.072	-0.043	26.545	0.013	0.013	0.000	0.000	0.000	0.000
102	A	105	TYR	0	0.067	0.029	24.110	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.014	0.016	19.369	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.017	0.016	19.335	0.008	0.008	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.007	-0.009	14.330	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.049	-0.040	11.990	0.032	0.032	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.963	0.979	11.878	0.193	0.193	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.032	0.023	9.931	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.008	-0.021	6.843	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.003	0.009	10.486	0.002	0.002	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.019	0.012	12.205	0.017	0.017	0.000	0.000	0.000	0.000
112	A	116	SER	0	0.003	-0.006	8.929	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.022	-0.005	9.408	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	118	THR	0	0.012	-0.005	9.809	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.045	-0.006	11.832	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.895	0.930	14.455	0.159	0.159	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.769	-0.845	14.124	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.035	-0.020	15.474	0.031	0.031	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.045	0.029	16.298	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.038	-0.023	16.113	0.021	0.021	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.004	0.014	19.597	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	126	PHE	0	-0.016	-0.011	17.418	0.006	0.006	0.000	0.000	0.000	0.000
123	A	127	ASN	0	0.004	-0.026	22.284	0.001	0.001	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.809	0.905	22.432	0.198	0.198	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.005	0.001	27.051	0.010	0.010	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.016	-0.015	29.179	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.047	-0.028	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.015	0.011	29.879	0.004	0.004	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.898	-0.957	30.653	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.016	-0.001	27.954	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	135	PRO	0	0.001	0.016	27.071	0.008	0.008	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.082	0.015	29.661	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.022	-0.004	29.406	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.012	0.016	23.405	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.024	-0.004	26.912	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.040	0.016	27.364	0.004	0.004	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.844	0.917	20.756	0.193	0.193	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.001	-0.012	23.904	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.018	-0.018	25.867	0.008	0.008	0.000	0.000	0.000	0.000
140	A	144	GLN	0	0.004	0.022	23.094	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.086	-0.058	20.061	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.921	-0.945	23.541	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.070	-0.033	20.966	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	THR	0	0.027	-0.006	25.620	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.035	-0.016	28.376	0.008	0.008	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.037	-0.002	23.653	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ASN	0	-0.002	0.005	26.406	0.013	0.013	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.972	0.985	27.374	0.083	0.083	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.045	-0.018	24.018	0.005	0.005	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.011	-0.006	28.412	0.006	0.006	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.060	0.042	30.529	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:3:VAL)