FMO DATABASE

FMODB ID: KGQ53

Calculation Name: 5HU4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HU4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y8H5

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1364190.397427
FMO2-HF: Nuclear repulsion	1307232.787236
FMO2-HF: Total energy	-56957.610191
FMO2-MP2: Total energy	-57122.058056

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-31.759	-21.624	1.874	-5.692	-6.316	0.049

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.831 / q_NPA : -0.916

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	9	VAL	0	-0.018	-0.006	2.687	-22.610	-14.182	1.803	-4.893	-5.338	0.042
4	A	10	VAL	0	-0.054	-0.041	4.521	-6.014	-5.973	0.000	-0.040	-0.001	0.000
5	A	11	GLY	0	0.023	0.015	7.413	-3.740	-3.740	0.000	0.000	0.000	0.000
6	A	12	SER	0	-0.014	0.012	8.808	4.395	4.395	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.026	-0.018	11.325	-1.915	-1.915	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.018	0.008	14.579	0.602	0.602	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.032	-0.021	17.251	-0.861	-0.861	0.000	0.000	0.000	0.000
10	A	16	PRO	0	0.045	0.021	20.670	-0.179	-0.179	0.000	0.000	0.000	0.000
11	A	17	SER	0	-0.082	-0.048	22.441	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.060	-0.046	22.112	-0.499	-0.499	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.948	-0.968	20.959	15.492	15.492	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.006	0.011	16.834	0.683	0.683	0.000	0.000	0.000	0.000
15	A	21	ASN	0	0.004	-0.014	14.442	0.371	0.371	0.000	0.000	0.000	0.000
16	A	22	LEU	0	-0.023	0.007	11.745	0.989	0.989	0.000	0.000	0.000	0.000
17	A	23	LEU	0	0.044	0.022	5.058	-0.686	-0.610	-0.001	0.000	-0.074	0.000
18	A	24	VAL	0	-0.030	-0.025	8.591	-1.936	-1.936	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.025	0.005	3.164	0.595	2.185	0.072	-0.759	-0.903	0.007
20	A	26	LYS	1	0.963	0.977	6.961	-30.751	-30.751	0.000	0.000	0.000	0.000
21	A	27	GLY	0	-0.011	-0.003	8.983	0.982	0.982	0.000	0.000	0.000	0.000
22	A	28	THR	0	0.026	0.005	10.578	1.809	1.809	0.000	0.000	0.000	0.000
23	A	29	ASN	0	0.014	0.001	9.306	-1.326	-1.326	0.000	0.000	0.000	0.000
24	A	30	THR	0	0.030	-0.007	12.563	1.157	1.157	0.000	0.000	0.000	0.000
25	A	31	ALA	0	-0.013	0.008	9.597	-0.428	-0.428	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.020	-0.019	7.077	4.832	4.832	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.022	0.001	9.302	-0.287	-0.287	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.008	-0.036	11.870	-1.217	-1.217	0.000	0.000	0.000	0.000
29	A	35	ALA	0	-0.008	0.019	6.912	-0.237	-0.237	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.016	-0.010	9.065	1.129	1.129	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.027	0.015	10.416	-1.959	-1.959	0.000	0.000	0.000	0.000
32	A	38	THR	0	-0.006	0.006	9.657	2.519	2.519	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.014	0.011	11.348	-1.427	-1.427	0.000	0.000	0.000	0.000
34	A	40	MET	0	-0.038	-0.004	13.402	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.765	0.861	16.444	-15.643	-15.643	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.028	-0.018	15.303	0.848	0.848	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.860	-0.913	15.964	15.630	15.630	0.000	0.000	0.000	0.000
38	A	44	GLN	0	0.002	0.011	16.061	-0.482	-0.482	0.000	0.000	0.000	0.000
39	A	45	VAL	0	-0.002	-0.016	16.330	0.967	0.967	0.000	0.000	0.000	0.000
40	A	46	MET	0	0.000	0.021	11.976	-0.946	-0.946	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.049	0.023	17.426	-0.488	-0.488	0.000	0.000	0.000	0.000
42	A	48	LYS	1	0.866	0.928	20.458	-15.177	-15.177	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.014	0.032	21.824	0.427	0.427	0.000	0.000	0.000	0.000
44	A	50	ASN	0	-0.001	0.018	22.808	0.418	0.418	0.000	0.000	0.000	0.000
45	A	51	TYR	0	0.021	-0.001	13.212	0.896	0.896	0.000	0.000	0.000	0.000
46	A	52	PRO	0	0.011	0.008	18.524	0.259	0.259	0.000	0.000	0.000	0.000
47	A	53	LEU	0	0.000	-0.002	13.279	1.310	1.310	0.000	0.000	0.000	0.000
48	A	54	ALA	0	0.052	0.018	15.155	-1.251	-1.251	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.053	0.015	14.331	2.027	2.027	0.000	0.000	0.000	0.000
50	A	56	HIS	0	0.028	0.026	15.433	-1.161	-1.161	0.000	0.000	0.000	0.000
51	A	57	HIS	1	0.803	0.884	17.426	-13.400	-13.400	0.000	0.000	0.000	0.000
52	A	58	MET	0	0.049	0.030	17.322	-0.240	-0.240	0.000	0.000	0.000	0.000
53	A	59	ARG	1	0.873	0.896	20.900	-12.262	-12.262	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.812	-0.868	21.174	14.259	14.259	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.792	-0.886	21.631	13.132	13.132	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.096	-0.068	21.522	0.231	0.231	0.000	0.000	0.000	0.000
57	A	63	MET	0	0.020	0.016	15.459	0.879	0.879	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.003	-0.005	12.711	-0.713	-0.713	0.000	0.000	0.000	0.000
59	A	65	PHE	0	0.018	-0.001	15.975	-0.233	-0.233	0.000	0.000	0.000	0.000
60	A	66	GLY	0	0.019	0.024	18.540	-0.875	-0.875	0.000	0.000	0.000	0.000
61	A	67	PRO	0	0.000	-0.001	20.189	-1.001	-1.001	0.000	0.000	0.000	0.000
62	A	68	ILE	0	-0.007	-0.006	20.168	-0.614	-0.614	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.023	0.002	23.261	-0.410	-0.410	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.860	0.954	24.982	-13.245	-13.245	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.005	0.023	24.671	-0.209	-0.209	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.926	0.973	27.233	-10.713	-10.713	0.000	0.000	0.000	0.000
67	A	73	LYS	1	0.863	0.972	29.334	-9.732	-9.732	0.000	0.000	0.000	0.000
68	A	74	GLY	0	0.016	-0.017	30.450	-0.360	-0.360	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.825	-0.922	26.265	11.458	11.458	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.827	0.914	24.723	-11.141	-11.141	0.000	0.000	0.000	0.000
71	A	77	ILE	0	-0.019	-0.014	19.719	0.328	0.328	0.000	0.000	0.000	0.000
72	A	78	TYR	0	-0.054	-0.042	18.998	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	79	LEU	0	0.030	0.006	14.627	0.999	0.999	0.000	0.000	0.000	0.000
74	A	80	THR	0	-0.004	-0.013	12.913	-0.947	-0.947	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.715	-0.857	11.420	21.262	21.262	0.000	0.000	0.000	0.000
76	A	82	LEU	0	-0.046	-0.028	9.679	0.932	0.932	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.891	-0.916	12.774	16.630	16.630	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.068	-0.038	15.586	-2.020	-2.020	0.000	0.000	0.000	0.000
79	A	85	LEU	0	-0.005	0.016	16.829	1.268	1.268	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.075	-0.082	16.057	-1.526	-1.526	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.753	-0.848	20.452	12.788	12.788	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.003	-0.008	19.764	-0.281	-0.281	0.000	0.000	0.000	0.000
83	A	89	THR	0	-0.004	-0.016	24.489	0.112	0.112	0.000	0.000	0.000	0.000
84	A	90	VAL	0	-0.043	-0.016	25.586	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.038	-0.010	27.832	-0.358	-0.358	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.895	-0.952	29.230	10.050	10.050	0.000	0.000	0.000	0.000
87	A	93	THR	0	0.000	0.017	27.934	0.360	0.360	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.821	0.910	28.796	-11.182	-11.182	0.000	0.000	0.000	0.000
89	A	95	THR	0	0.027	0.012	28.689	0.506	0.506	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.017	-0.002	26.609	-0.428	-0.428	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.771	-0.887	29.228	10.483	10.483	0.000	0.000	0.000	0.000
92	A	98	GLU	-1	-0.867	-0.941	25.623	12.140	12.140	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.068	-0.052	26.548	0.225	0.225	0.000	0.000	0.000	0.000
94	A	100	GLU	-1	-0.914	-0.932	29.148	10.052	10.052	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.012	-0.005	24.371	0.388	0.388	0.000	0.000	0.000	0.000
96	A	102	SER	0	0.008	-0.001	25.703	0.476	0.476	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.069	-0.027	24.356	0.086	0.086	0.000	0.000	0.000	0.000
98	A	104	ILE	0	0.001	-0.016	20.642	0.576	0.576	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.859	-0.919	22.708	12.415	12.415	0.000	0.000	0.000	0.000
100	A	106	ASN	0	-0.011	-0.009	23.945	0.404	0.404	0.000	0.000	0.000	0.000
101	A	107	THR	0	0.013	0.005	25.128	-0.336	-0.336	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.906	0.942	27.332	-10.122	-10.122	0.000	0.000	0.000	0.000
103	A	109	ASP	-1	-0.793	-0.840	29.132	11.025	11.025	0.000	0.000	0.000	0.000
104	A	110	ALA	0	0.019	0.012	24.756	0.310	0.310	0.000	0.000	0.000	0.000
105	A	111	ARG	1	0.853	0.906	24.421	-11.686	-11.686	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.013	0.008	17.833	0.603	0.603	0.000	0.000	0.000	0.000
107	A	113	THR	0	-0.004	-0.032	20.639	-0.906	-0.906	0.000	0.000	0.000	0.000
108	A	114	LEU	0	-0.024	0.001	18.120	0.865	0.865	0.000	0.000	0.000	0.000
109	A	115	ILE	0	0.033	0.007	19.322	-0.953	-0.953	0.000	0.000	0.000	0.000
110	A	116	THR	0	0.014	-0.011	19.206	0.817	0.817	0.000	0.000	0.000	0.000
111	A	117	CYS	0	0.014	0.017	21.179	-0.651	-0.651	0.000	0.000	0.000	0.000
112	A	118	ASP	-1	-0.755	-0.867	23.641	11.202	11.202	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.841	0.912	26.176	-10.776	-10.776	0.000	0.000	0.000	0.000
114	A	120	PRO	0	-0.008	0.008	23.837	0.335	0.335	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.043	-0.022	24.449	0.190	0.190	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.890	-0.956	24.762	12.993	12.993	0.000	0.000	0.000	0.000
117	A	123	THR	0	-0.092	-0.053	26.071	-0.642	-0.642	0.000	0.000	0.000	0.000
118	A	124	THR	0	0.053	0.054	26.840	0.321	0.321	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.841	0.936	28.708	-9.778	-9.778	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.856	0.898	22.625	-12.695	-12.695	0.000	0.000	0.000	0.000
121	A	127	PHE	0	-0.004	0.001	24.782	-0.577	-0.577	0.000	0.000	0.000	0.000
122	A	128	VAL	0	-0.005	-0.017	24.158	0.610	0.610	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.002	0.002	23.730	-0.619	-0.619	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.007	0.011	23.842	0.612	0.612	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.034	0.015	24.819	-0.450	-0.450	0.000	0.000	0.000	0.000
126	A	132	GLH	0	-0.056	-0.052	25.267	0.422	0.422	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.022	-0.011	22.761	0.121	0.121	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.826	-0.877	26.073	10.479	10.479	0.000	0.000	0.000	0.000
129	A	135	LYS	1	0.825	0.883	25.769	-11.904	-11.904	0.000	0.000	0.000	0.000
130	A	136	THR	0	-0.033	-0.028	21.473	0.635	0.635	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.921	-0.946	22.387	11.941	11.941	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.893	0.940	18.117	-15.215	-15.215	0.000	0.000	0.000	0.000
133	A	139	LEU	0	-0.026	0.006	15.039	-0.449	-0.449	0.000	0.000	0.000	0.000
134	A	140	THR	0	-0.021	-0.054	18.912	0.269	0.269	0.000	0.000	0.000	0.000
135	A	141	LYS	1	1.017	0.990	18.153	-15.851	-15.851	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.850	-0.886	19.502	13.124	13.124	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.003	0.005	20.591	0.126	0.126	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.930	-0.971	13.685	21.300	21.300	0.000	0.000	0.000	0.000
139	A	145	ASN	0	-0.047	-0.042	16.818	0.615	0.615	0.000	0.000	0.000	0.000
140	A	146	LYS	1	0.882	0.964	18.519	-13.047	-13.047	0.000	0.000	0.000	0.000
141	A	147	TYR	0	-0.029	-0.023	19.069	-0.680	-0.680	0.000	0.000	0.000	0.000
142	A	148	PHE	0	-0.045	-0.012	13.746	0.309	0.309	0.000	0.000	0.000	0.000
143	A	149	PRO	0	0.036	0.049	14.859	0.923	0.923	0.000	0.000	0.000	0.000
144	A	150	SER	0	-0.017	-0.037	13.206	1.247	1.247	0.000	0.000	0.000	0.000
145	A	151	LYS	1	0.988	1.011	12.884	-22.796	-22.796	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)