FMO DATABASE

FMODB ID: 94482

Calculation Name: 4HUQ-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HUQ

Chain ID: S

ChEMBL ID:

UniProt ID: Q03PY5

Base Structure: X-ray

Registration Date: 2023-06-21

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1605575.114616
FMO2-HF: Nuclear repulsion	1542166.327827
FMO2-HF: Total energy	-63408.786789
FMO2-MP2: Total energy	-63594.735615

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(S:10:ASP)

Summations of interaction energy for fragment #1(S:10: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.
-215.629	-221.594	31.376	-14.246	-11.165	0.136

Interaction energy analysis for fragmet #1(S:10:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.788 / q_NPA : -0.896

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	S	12	LEU	0	0.033	0.045	2.793	-17.520	-12.941	0.768	-2.609	-2.739	0.015
4	S	13	SER	0	-0.004	-0.041	1.672	-51.659	-63.996	30.541	-11.122	-7.082	0.108
5	S	14	MET	0	-0.044	-0.013	3.283	-20.159	-18.499	0.068	-0.506	-1.222	0.013
6	S	15	VAL	0	0.016	-0.004	4.938	-9.666	-9.533	-0.001	-0.009	-0.122	0.000
7	S	16	THR	0	-0.038	-0.012	6.164	-7.864	-7.864	0.000	0.000	0.000	0.000
8	S	17	MET	0	-0.001	0.007	5.845	-6.392	-6.392	0.000	0.000	0.000	0.000
9	S	18	GLY	0	0.045	0.029	9.309	-3.675	-3.675	0.000	0.000	0.000	0.000
10	S	19	VAL	0	-0.001	-0.002	10.893	-3.003	-3.003	0.000	0.000	0.000	0.000
11	S	20	LEU	0	-0.007	-0.002	10.662	-2.601	-2.601	0.000	0.000	0.000	0.000
12	S	21	MET	0	-0.010	-0.001	12.734	-1.324	-1.324	0.000	0.000	0.000	0.000
13	S	22	ALA	0	0.008	0.007	15.241	-1.585	-1.585	0.000	0.000	0.000	0.000
14	S	23	LEU	0	-0.021	-0.018	16.429	-1.312	-1.312	0.000	0.000	0.000	0.000
15	S	24	GLN	0	-0.043	-0.035	16.942	-1.778	-1.778	0.000	0.000	0.000	0.000
16	S	25	LEU	0	0.059	0.028	19.438	-0.987	-0.987	0.000	0.000	0.000	0.000
17	S	26	VAL	0	0.004	0.027	21.333	-0.940	-0.940	0.000	0.000	0.000	0.000
18	S	27	ILE	0	-0.003	-0.005	20.872	-0.763	-0.763	0.000	0.000	0.000	0.000
19	S	28	SER	0	-0.067	-0.039	23.741	-0.600	-0.600	0.000	0.000	0.000	0.000
20	S	29	ARG	1	0.913	0.969	25.569	-11.676	-11.676	0.000	0.000	0.000	0.000
21	S	30	PHE	0	-0.027	-0.012	26.817	-0.506	-0.506	0.000	0.000	0.000	0.000
22	S	31	SER	0	-0.006	-0.024	29.310	0.060	0.060	0.000	0.000	0.000	0.000
23	S	32	VAL	0	0.000	0.018	31.266	-0.162	-0.162	0.000	0.000	0.000	0.000
24	S	33	GLY	0	0.025	-0.008	33.744	0.037	0.037	0.000	0.000	0.000	0.000
25	S	34	ASN	0	0.019	0.018	37.182	-0.109	-0.109	0.000	0.000	0.000	0.000
26	S	35	ASN	0	0.048	0.020	40.715	0.129	0.129	0.000	0.000	0.000	0.000
27	S	36	PHE	0	-0.002	-0.012	38.665	0.198	0.198	0.000	0.000	0.000	0.000
28	S	37	ILE	0	0.023	0.019	38.007	0.084	0.084	0.000	0.000	0.000	0.000
29	S	38	LYS	1	0.845	0.930	34.927	-8.590	-8.590	0.000	0.000	0.000	0.000
30	S	39	VAL	0	0.007	0.005	30.012	0.048	0.048	0.000	0.000	0.000	0.000
31	S	40	SER	0	0.052	0.044	26.943	0.074	0.074	0.000	0.000	0.000	0.000
32	S	41	PHE	0	0.020	-0.014	25.234	-0.016	-0.016	0.000	0.000	0.000	0.000
33	S	42	THR	0	0.047	0.023	22.288	0.457	0.457	0.000	0.000	0.000	0.000
34	S	43	PHE	0	0.029	0.016	21.026	0.777	0.777	0.000	0.000	0.000	0.000
35	S	44	LEU	0	0.002	0.006	20.955	0.509	0.509	0.000	0.000	0.000	0.000
36	S	45	ILE	0	-0.009	-0.006	15.885	0.729	0.729	0.000	0.000	0.000	0.000
37	S	46	VAL	0	0.010	0.009	16.157	1.317	1.317	0.000	0.000	0.000	0.000
38	S	47	ALA	0	0.013	0.012	16.741	0.630	0.630	0.000	0.000	0.000	0.000
39	S	48	LEU	0	-0.037	-0.018	13.264	0.562	0.562	0.000	0.000	0.000	0.000
40	S	49	ILE	0	0.023	0.009	10.864	1.317	1.317	0.000	0.000	0.000	0.000
41	S	50	ALA	0	0.026	0.015	11.855	1.699	1.699	0.000	0.000	0.000	0.000
42	S	51	LYS	1	0.806	0.910	13.799	-18.718	-18.718	0.000	0.000	0.000	0.000
43	S	52	TRP	0	-0.052	-0.050	9.680	0.524	0.524	0.000	0.000	0.000	0.000
44	S	53	PHE	0	0.002	-0.016	5.723	2.297	2.297	0.000	0.000	0.000	0.000
45	S	54	GLY	0	-0.076	0.011	9.441	0.131	0.131	0.000	0.000	0.000	0.000
46	S	55	PRO	0	0.065	0.002	12.257	0.457	0.457	0.000	0.000	0.000	0.000
47	S	56	TRP	0	0.019	0.014	8.905	-1.504	-1.504	0.000	0.000	0.000	0.000
48	S	57	TRP	0	0.092	0.023	4.940	-0.478	-0.478	0.000	0.000	0.000	0.000
49	S	58	GLY	0	0.015	0.010	10.347	-0.484	-0.484	0.000	0.000	0.000	0.000
50	S	59	MET	0	-0.006	-0.005	13.308	-0.561	-0.561	0.000	0.000	0.000	0.000
51	S	60	LEU	0	0.022	0.031	10.560	-0.727	-0.727	0.000	0.000	0.000	0.000
52	S	61	THR	0	0.002	-0.018	10.693	-1.106	-1.106	0.000	0.000	0.000	0.000
53	S	62	ALA	0	-0.021	-0.011	13.641	-0.964	-0.964	0.000	0.000	0.000	0.000
54	S	63	ALA	0	0.028	0.025	16.910	-0.945	-0.945	0.000	0.000	0.000	0.000
55	S	64	VAL	0	0.002	-0.004	14.467	-0.702	-0.702	0.000	0.000	0.000	0.000
56	S	65	VAL	0	-0.029	-0.022	16.038	-0.608	-0.608	0.000	0.000	0.000	0.000
57	S	66	ASP	-1	-0.867	-0.940	18.680	12.202	12.202	0.000	0.000	0.000	0.000
58	S	67	VAL	0	0.014	0.014	21.022	-0.739	-0.739	0.000	0.000	0.000	0.000
59	S	68	ILE	0	-0.027	-0.017	19.059	-0.487	-0.487	0.000	0.000	0.000	0.000
60	S	69	GLY	0	0.036	0.015	21.917	-0.362	-0.362	0.000	0.000	0.000	0.000
61	S	70	THR	0	-0.048	-0.048	23.615	-0.596	-0.596	0.000	0.000	0.000	0.000
62	S	71	LEU	0	-0.013	-0.012	24.633	-0.437	-0.437	0.000	0.000	0.000	0.000
63	S	72	MET	0	-0.050	-0.010	23.628	-0.053	-0.053	0.000	0.000	0.000	0.000
64	S	73	THR	0	-0.097	-0.035	27.188	-0.398	-0.398	0.000	0.000	0.000	0.000
65	S	74	GLY	0	0.032	0.003	29.480	-0.329	-0.329	0.000	0.000	0.000	0.000
66	S	75	GLY	0	-0.072	-0.009	31.054	-0.262	-0.262	0.000	0.000	0.000	0.000
67	S	76	PRO	0	0.001	0.004	31.264	0.145	0.145	0.000	0.000	0.000	0.000
68	S	77	PHE	0	0.024	0.009	25.143	0.198	0.198	0.000	0.000	0.000	0.000
69	S	78	PHE	0	0.075	0.017	28.932	-0.298	-0.298	0.000	0.000	0.000	0.000
70	S	79	ILE	0	0.043	0.020	25.304	0.265	0.265	0.000	0.000	0.000	0.000
71	S	80	GLY	0	0.050	0.028	26.255	0.377	0.377	0.000	0.000	0.000	0.000
72	S	81	PHE	0	0.031	0.002	27.254	0.111	0.111	0.000	0.000	0.000	0.000
73	S	82	THR	0	0.010	0.027	22.527	0.445	0.445	0.000	0.000	0.000	0.000
74	S	83	VAL	0	-0.021	-0.013	22.447	0.588	0.588	0.000	0.000	0.000	0.000
75	S	84	SER	0	-0.005	-0.022	23.824	0.166	0.166	0.000	0.000	0.000	0.000
76	S	85	ALA	0	-0.042	-0.015	21.307	0.182	0.182	0.000	0.000	0.000	0.000
77	S	86	VAL	0	-0.026	-0.012	18.705	0.674	0.674	0.000	0.000	0.000	0.000
78	S	87	LEU	0	0.041	0.011	19.961	0.544	0.544	0.000	0.000	0.000	0.000
79	S	88	GLY	0	0.035	0.034	22.068	0.084	0.084	0.000	0.000	0.000	0.000
80	S	89	SER	0	0.001	-0.013	15.713	0.460	0.460	0.000	0.000	0.000	0.000
81	S	90	LEU	0	-0.012	-0.003	17.638	0.755	0.755	0.000	0.000	0.000	0.000
82	S	91	ILE	0	-0.020	-0.010	19.283	0.117	0.117	0.000	0.000	0.000	0.000
83	S	92	TYR	0	0.009	-0.008	18.885	-0.113	-0.113	0.000	0.000	0.000	0.000
84	S	93	ALA	0	0.018	0.023	15.530	0.080	0.080	0.000	0.000	0.000	0.000
85	S	94	VAL	0	0.002	0.005	17.217	0.226	0.226	0.000	0.000	0.000	0.000
86	S	95	PHE	0	-0.038	-0.020	19.789	-0.289	-0.289	0.000	0.000	0.000	0.000
87	S	96	LEU	0	-0.049	-0.038	18.671	-0.244	-0.244	0.000	0.000	0.000	0.000
88	S	97	TYR	0	0.033	0.028	9.787	0.257	0.257	0.000	0.000	0.000	0.000
89	S	98	ARG	1	0.877	0.952	10.668	-24.679	-24.679	0.000	0.000	0.000	0.000
90	S	99	GLN	0	0.056	0.031	16.111	-1.494	-1.494	0.000	0.000	0.000	0.000
91	S	100	PRO	0	-0.006	0.008	19.376	0.644	0.644	0.000	0.000	0.000	0.000
92	S	101	VAL	0	0.032	0.010	20.208	-0.349	-0.349	0.000	0.000	0.000	0.000
93	S	102	SER	0	-0.021	-0.028	22.604	-0.567	-0.567	0.000	0.000	0.000	0.000
94	S	103	TRP	0	0.061	0.036	26.214	0.274	0.274	0.000	0.000	0.000	0.000
95	S	104	TRP	0	0.083	0.031	28.959	0.141	0.141	0.000	0.000	0.000	0.000
96	S	105	ARG	1	0.939	0.991	23.376	-12.078	-12.078	0.000	0.000	0.000	0.000
97	S	106	VAL	0	0.048	0.016	23.449	0.135	0.135	0.000	0.000	0.000	0.000
98	S	107	ILE	0	0.000	0.020	25.533	-0.025	-0.025	0.000	0.000	0.000	0.000
99	S	108	GLY	0	0.006	-0.009	28.437	-0.202	-0.202	0.000	0.000	0.000	0.000
100	S	109	ALA	0	0.012	0.015	23.395	-0.059	-0.059	0.000	0.000	0.000	0.000
101	S	110	SER	0	0.001	-0.033	25.516	-0.144	-0.144	0.000	0.000	0.000	0.000
102	S	111	VAL	0	0.000	0.008	27.142	-0.219	-0.219	0.000	0.000	0.000	0.000
103	S	112	LEU	0	-0.008	-0.011	27.530	-0.254	-0.254	0.000	0.000	0.000	0.000
104	S	113	ILE	0	0.006	0.014	22.916	-0.058	-0.058	0.000	0.000	0.000	0.000
105	S	114	ALA	0	0.075	0.031	27.394	-0.176	-0.176	0.000	0.000	0.000	0.000
106	S	115	LEU	0	0.007	0.001	30.568	-0.281	-0.281	0.000	0.000	0.000	0.000
107	S	116	LEU	0	-0.076	-0.052	28.563	-0.222	-0.222	0.000	0.000	0.000	0.000
108	S	117	VAL	0	-0.066	-0.008	27.529	0.175	0.175	0.000	0.000	0.000	0.000
109	S	118	ASN	0	-0.005	-0.026	29.879	-0.056	-0.056	0.000	0.000	0.000	0.000
110	S	119	THR	0	0.001	0.022	33.282	-0.360	-0.360	0.000	0.000	0.000	0.000
111	S	120	LEU	0	-0.025	-0.017	29.048	-0.187	-0.187	0.000	0.000	0.000	0.000
112	S	121	LEU	0	0.018	0.000	28.484	-0.071	-0.071	0.000	0.000	0.000	0.000
113	S	122	ASN	0	0.035	0.011	31.823	-0.059	-0.059	0.000	0.000	0.000	0.000
114	S	123	THR	0	0.013	-0.011	34.380	-0.223	-0.223	0.000	0.000	0.000	0.000
115	S	124	LEU	0	-0.024	0.015	29.641	-0.119	-0.119	0.000	0.000	0.000	0.000
116	S	125	TRP	0	0.072	0.031	32.374	0.102	0.102	0.000	0.000	0.000	0.000
117	S	126	VAL	0	-0.050	-0.011	36.520	-0.188	-0.188	0.000	0.000	0.000	0.000
118	S	127	THR	0	-0.084	-0.032	35.938	-0.122	-0.122	0.000	0.000	0.000	0.000
119	S	128	ILE	0	0.041	-0.001	35.989	0.137	0.137	0.000	0.000	0.000	0.000
120	S	129	MET	0	-0.078	0.008	33.702	0.024	0.024	0.000	0.000	0.000	0.000
121	S	130	TYR	0	-0.002	-0.017	36.005	-0.122	-0.122	0.000	0.000	0.000	0.000
122	S	131	GLN	0	0.028	0.010	40.773	0.054	0.054	0.000	0.000	0.000	0.000
123	S	132	THR	0	0.002	0.002	40.351	-0.072	-0.072	0.000	0.000	0.000	0.000
124	S	133	PRO	0	0.071	0.046	42.533	0.118	0.118	0.000	0.000	0.000	0.000
125	S	134	PHE	0	0.114	0.032	37.771	0.048	0.048	0.000	0.000	0.000	0.000
126	S	135	TRP	0	-0.023	-0.025	42.506	0.055	0.055	0.000	0.000	0.000	0.000
127	S	136	SER	0	-0.007	0.008	44.587	-0.148	-0.148	0.000	0.000	0.000	0.000
128	S	137	LEU	0	-0.036	-0.013	38.903	-0.002	-0.002	0.000	0.000	0.000	0.000
129	S	138	LEU	0	-0.049	-0.021	38.765	0.143	0.143	0.000	0.000	0.000	0.000
130	S	139	PRO	0	0.035	0.012	40.391	0.156	0.156	0.000	0.000	0.000	0.000
131	S	140	VAL	0	0.072	0.036	40.908	0.131	0.131	0.000	0.000	0.000	0.000
132	S	141	ARG	1	0.852	0.927	32.950	-9.128	-9.128	0.000	0.000	0.000	0.000
133	S	142	ALA	0	0.007	0.013	37.374	0.190	0.190	0.000	0.000	0.000	0.000
134	S	143	LEU	0	-0.020	0.008	38.475	0.014	0.014	0.000	0.000	0.000	0.000
135	S	144	LYS	1	0.868	0.918	33.444	-9.365	-9.365	0.000	0.000	0.000	0.000
136	S	145	GLU	-1	-0.799	-0.899	32.940	9.869	9.869	0.000	0.000	0.000	0.000
137	S	146	LEU	0	-0.003	0.009	34.185	0.244	0.244	0.000	0.000	0.000	0.000
138	S	147	ILE	0	-0.011	-0.013	36.543	-0.030	-0.030	0.000	0.000	0.000	0.000
139	S	148	VAL	0	-0.022	-0.008	31.089	0.088	0.088	0.000	0.000	0.000	0.000
140	S	149	THR	0	0.022	0.017	31.241	0.414	0.414	0.000	0.000	0.000	0.000
141	S	150	PRO	0	0.011	0.007	31.190	0.341	0.341	0.000	0.000	0.000	0.000
142	S	151	VAL	0	0.017	0.012	30.598	0.171	0.171	0.000	0.000	0.000	0.000
143	S	152	GLN	0	-0.005	-0.015	27.482	0.213	0.213	0.000	0.000	0.000	0.000
144	S	153	ILE	0	-0.008	0.005	26.967	0.505	0.505	0.000	0.000	0.000	0.000
145	S	154	VAL	0	0.001	-0.001	27.442	0.424	0.424	0.000	0.000	0.000	0.000
146	S	155	LEU	0	0.010	0.004	26.160	0.370	0.370	0.000	0.000	0.000	0.000
147	S	156	VAL	0	0.034	0.016	21.752	0.548	0.548	0.000	0.000	0.000	0.000
148	S	157	TYR	0	-0.023	-0.011	22.681	0.696	0.696	0.000	0.000	0.000	0.000
149	S	158	LEU	0	-0.011	-0.018	24.032	0.346	0.346	0.000	0.000	0.000	0.000
150	S	159	LEU	0	-0.030	-0.001	18.426	0.344	0.344	0.000	0.000	0.000	0.000
151	S	160	LEU	0	0.018	0.003	17.545	0.722	0.722	0.000	0.000	0.000	0.000
152	S	161	LYS	1	0.912	0.968	19.707	-12.370	-12.370	0.000	0.000	0.000	0.000
153	S	162	SER	0	0.004	0.012	20.638	-0.313	-0.313	0.000	0.000	0.000	0.000
154	S	163	GLN	0	0.049	-0.001	20.698	0.271	0.271	0.000	0.000	0.000	0.000
155	S	164	VAL	0	0.016	0.006	17.930	0.568	0.568	0.000	0.000	0.000	0.000
156	S	165	ILE	0	0.028	0.019	15.513	1.190	1.190	0.000	0.000	0.000	0.000
157	S	166	GLN	0	-0.016	-0.011	15.166	1.875	1.875	0.000	0.000	0.000	0.000
158	S	167	MET	0	0.014	0.011	15.798	0.874	0.874	0.000	0.000	0.000	0.000
159	S	168	ILE	0	-0.020	-0.020	11.201	0.973	0.973	0.000	0.000	0.000	0.000
160	S	169	GLN	0	0.015	0.011	11.352	2.444	2.444	0.000	0.000	0.000	0.000
161	S	170	ALA	0	-0.007	0.004	11.347	1.904	1.904	0.000	0.000	0.000	0.000
162	S	171	ARG	1	0.937	0.966	11.052	-22.333	-22.333	0.000	0.000	0.000	0.000
163	S	172	LEU	0	-0.041	-0.007	6.065	2.496	2.496	0.000	0.000	0.000	0.000
164	S	173	ASN	0	-0.068	-0.020	6.824	4.394	4.394	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:10:ASP)