FMO DATABASE

FMODB ID: LZZN9

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:

Apendix: None

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	164
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1607333.744735
FMO2-HF: Nuclear repulsion	1543926.25843
FMO2-HF: Total energy	-63407.486305
FMO2-MP2: Total energy	-63593.645558

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.
-190.824	-187.956	16.537	-8.686	-10.718	0.119

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 : -0.808 / q_NPA : -0.894

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	0.026	0.042	2.377	-23.609	-21.130	1.342	0.129	-3.950	0.035
4	S	13	SER	0	-0.003	-0.060	1.718	-40.990	-41.968	15.098	-8.298	-5.822	0.084
5	S	14	MET	0	-0.033	0.027	2.803	-12.287	-11.097	0.098	-0.498	-0.790	0.000
6	S	15	VAL	0	0.019	-0.021	4.688	-7.405	-7.228	-0.001	-0.019	-0.156	0.000
7	S	16	THR	0	-0.059	-0.007	6.575	-6.308	-6.308	0.000	0.000	0.000	0.000
8	S	17	MET	0	0.019	-0.004	6.797	-4.566	-4.566	0.000	0.000	0.000	0.000
9	S	18	GLY	0	0.048	0.029	9.092	-3.034	-3.034	0.000	0.000	0.000	0.000
10	S	19	VAL	0	0.011	0.005	11.043	-2.514	-2.514	0.000	0.000	0.000	0.000
11	S	20	LEU	0	-0.021	0.004	10.839	-2.318	-2.318	0.000	0.000	0.000	0.000
12	S	21	MET	0	-0.009	-0.001	12.324	-1.255	-1.255	0.000	0.000	0.000	0.000
13	S	22	ALA	0	0.005	0.006	15.075	-1.406	-1.406	0.000	0.000	0.000	0.000
14	S	23	LEU	0	-0.024	-0.020	16.561	-1.211	-1.211	0.000	0.000	0.000	0.000
15	S	24	GLN	0	-0.041	-0.037	16.967	-1.706	-1.706	0.000	0.000	0.000	0.000
16	S	25	LEU	0	0.062	0.032	18.596	-0.903	-0.903	0.000	0.000	0.000	0.000
17	S	26	VAL	0	-0.002	0.038	21.312	-0.869	-0.869	0.000	0.000	0.000	0.000
18	S	27	ILE	0	0.006	-0.004	21.580	-0.736	-0.736	0.000	0.000	0.000	0.000
19	S	28	SER	0	-0.070	-0.050	23.607	-0.568	-0.568	0.000	0.000	0.000	0.000
20	S	29	ARG	1	0.910	0.967	25.422	-11.342	-11.342	0.000	0.000	0.000	0.000
21	S	30	PHE	0	-0.032	-0.011	27.149	-0.484	-0.484	0.000	0.000	0.000	0.000
22	S	31	SER	0	-0.012	-0.025	29.242	0.029	0.029	0.000	0.000	0.000	0.000
23	S	32	VAL	0	-0.002	0.014	31.388	-0.156	-0.156	0.000	0.000	0.000	0.000
24	S	33	GLY	0	0.016	-0.012	33.912	0.034	0.034	0.000	0.000	0.000	0.000
25	S	34	ASN	0	-0.009	-0.004	37.270	-0.109	-0.109	0.000	0.000	0.000	0.000
26	S	35	ASN	0	0.046	0.029	40.770	0.069	0.069	0.000	0.000	0.000	0.000
27	S	36	PHE	0	0.008	-0.010	39.020	0.195	0.195	0.000	0.000	0.000	0.000
28	S	37	ILE	0	0.011	0.014	37.935	0.092	0.092	0.000	0.000	0.000	0.000
29	S	38	LYS	1	0.892	0.958	34.688	-8.633	-8.633	0.000	0.000	0.000	0.000
30	S	39	VAL	0	0.008	-0.001	30.363	0.023	0.023	0.000	0.000	0.000	0.000
31	S	40	SER	0	0.042	0.040	26.795	0.058	0.058	0.000	0.000	0.000	0.000
32	S	41	PHE	0	0.021	-0.015	25.316	-0.027	-0.027	0.000	0.000	0.000	0.000
33	S	42	THR	0	0.051	0.028	22.176	0.415	0.415	0.000	0.000	0.000	0.000
34	S	43	PHE	0	0.018	0.015	20.944	0.734	0.734	0.000	0.000	0.000	0.000
35	S	44	LEU	0	0.001	0.006	21.075	0.479	0.479	0.000	0.000	0.000	0.000
36	S	45	ILE	0	0.008	0.005	15.831	0.661	0.661	0.000	0.000	0.000	0.000
37	S	46	VAL	0	0.008	0.002	16.092	1.184	1.184	0.000	0.000	0.000	0.000
38	S	47	ALA	0	0.013	0.016	16.741	0.577	0.577	0.000	0.000	0.000	0.000
39	S	48	LEU	0	-0.038	-0.021	14.052	0.526	0.526	0.000	0.000	0.000	0.000
40	S	49	ILE	0	0.009	0.004	10.727	1.231	1.231	0.000	0.000	0.000	0.000
41	S	50	ALA	0	0.035	0.020	11.885	1.566	1.566	0.000	0.000	0.000	0.000
42	S	51	LYS	1	0.878	0.947	13.891	-18.492	-18.492	0.000	0.000	0.000	0.000
43	S	52	TRP	0	-0.067	-0.067	9.854	0.568	0.568	0.000	0.000	0.000	0.000
44	S	53	PHE	0	0.022	-0.008	5.595	2.374	2.374	0.000	0.000	0.000	0.000
45	S	54	GLY	0	-0.102	-0.006	9.533	0.124	0.124	0.000	0.000	0.000	0.000
46	S	55	PRO	0	0.081	0.008	12.391	0.533	0.533	0.000	0.000	0.000	0.000
47	S	56	TRP	0	0.010	0.013	8.910	-1.275	-1.275	0.000	0.000	0.000	0.000
48	S	57	TRP	0	0.101	0.028	5.334	-0.668	-0.668	0.000	0.000	0.000	0.000
49	S	58	GLY	0	0.009	0.002	10.226	-0.478	-0.478	0.000	0.000	0.000	0.000
50	S	59	MET	0	-0.004	-0.009	13.376	-0.613	-0.613	0.000	0.000	0.000	0.000
51	S	60	LEU	0	0.018	0.031	10.071	-0.686	-0.686	0.000	0.000	0.000	0.000
52	S	61	THR	0	0.008	-0.006	10.546	-1.024	-1.024	0.000	0.000	0.000	0.000
53	S	62	ALA	0	-0.033	-0.015	13.091	-0.835	-0.835	0.000	0.000	0.000	0.000
54	S	63	ALA	0	0.026	0.023	16.294	-0.852	-0.852	0.000	0.000	0.000	0.000
55	S	64	VAL	0	-0.002	-0.008	13.698	-0.640	-0.640	0.000	0.000	0.000	0.000
56	S	65	VAL	0	-0.034	-0.023	15.551	-0.529	-0.529	0.000	0.000	0.000	0.000
57	S	66	ASP	-1	-0.855	-0.934	18.050	11.827	11.827	0.000	0.000	0.000	0.000
58	S	67	VAL	0	0.022	0.044	20.235	-0.672	-0.672	0.000	0.000	0.000	0.000
59	S	68	ILE	0	-0.039	-0.018	18.184	-0.441	-0.441	0.000	0.000	0.000	0.000
60	S	69	GLY	0	0.029	0.009	20.961	-0.342	-0.342	0.000	0.000	0.000	0.000
61	S	70	THR	0	-0.042	-0.074	22.892	-0.508	-0.508	0.000	0.000	0.000	0.000
62	S	71	LEU	0	-0.015	-0.013	23.990	-0.408	-0.408	0.000	0.000	0.000	0.000
63	S	72	MET	0	-0.041	-0.006	22.752	-0.062	-0.062	0.000	0.000	0.000	0.000
64	S	73	THR	0	-0.103	-0.036	26.235	-0.383	-0.383	0.000	0.000	0.000	0.000
65	S	74	GLY	0	0.029	0.001	28.755	-0.311	-0.311	0.000	0.000	0.000	0.000
66	S	75	GLY	0	-0.084	-0.013	30.279	-0.247	-0.247	0.000	0.000	0.000	0.000
67	S	76	PRO	0	0.017	-0.001	30.318	0.142	0.142	0.000	0.000	0.000	0.000
68	S	77	PHE	0	0.007	0.011	24.098	0.189	0.189	0.000	0.000	0.000	0.000
69	S	78	PHE	0	0.086	0.023	28.073	-0.253	-0.253	0.000	0.000	0.000	0.000
70	S	79	ILE	0	0.052	0.021	24.899	0.247	0.247	0.000	0.000	0.000	0.000
71	S	80	GLY	0	0.040	0.018	25.603	0.348	0.348	0.000	0.000	0.000	0.000
72	S	81	PHE	0	0.029	0.003	26.506	0.091	0.091	0.000	0.000	0.000	0.000
73	S	82	THR	0	0.014	0.034	21.710	0.441	0.441	0.000	0.000	0.000	0.000
74	S	83	VAL	0	-0.021	-0.005	21.820	0.544	0.544	0.000	0.000	0.000	0.000
75	S	84	SER	0	-0.034	-0.041	23.430	0.284	0.284	0.000	0.000	0.000	0.000
76	S	85	ALA	0	-0.020	-0.005	20.976	0.175	0.175	0.000	0.000	0.000	0.000
77	S	86	VAL	0	-0.022	-0.009	18.345	0.620	0.620	0.000	0.000	0.000	0.000
78	S	87	LEU	0	0.048	0.012	19.919	0.512	0.512	0.000	0.000	0.000	0.000
79	S	88	GLY	0	0.042	0.036	22.160	0.087	0.087	0.000	0.000	0.000	0.000
80	S	89	SER	0	0.017	-0.009	15.759	0.433	0.433	0.000	0.000	0.000	0.000
81	S	90	LEU	0	-0.016	-0.004	17.729	0.741	0.741	0.000	0.000	0.000	0.000
82	S	91	ILE	0	-0.028	-0.014	19.400	0.136	0.136	0.000	0.000	0.000	0.000
83	S	92	TYR	0	0.009	-0.008	18.823	-0.147	-0.147	0.000	0.000	0.000	0.000
84	S	93	ALA	0	0.010	0.018	15.698	0.107	0.107	0.000	0.000	0.000	0.000
85	S	94	VAL	0	0.021	0.010	17.338	0.289	0.289	0.000	0.000	0.000	0.000
86	S	95	PHE	0	-0.052	-0.023	19.952	-0.250	-0.250	0.000	0.000	0.000	0.000
87	S	96	LEU	0	-0.046	-0.047	18.340	-0.229	-0.229	0.000	0.000	0.000	0.000
88	S	97	TYR	0	-0.039	0.005	9.855	0.400	0.400	0.000	0.000	0.000	0.000
89	S	98	ARG	1	0.893	0.961	11.113	-23.545	-23.545	0.000	0.000	0.000	0.000
90	S	99	GLN	0	0.057	0.022	15.940	-1.401	-1.401	0.000	0.000	0.000	0.000
91	S	100	PRO	0	-0.019	0.013	19.075	0.590	0.590	0.000	0.000	0.000	0.000
92	S	101	VAL	0	0.054	0.007	20.237	-0.364	-0.364	0.000	0.000	0.000	0.000
93	S	102	SER	0	-0.051	-0.033	22.440	-0.607	-0.607	0.000	0.000	0.000	0.000
94	S	103	TRP	0	0.064	0.030	26.067	0.258	0.258	0.000	0.000	0.000	0.000
95	S	104	TRP	0	0.084	0.027	28.931	0.139	0.139	0.000	0.000	0.000	0.000
96	S	105	ARG	1	0.926	0.992	23.608	-11.776	-11.776	0.000	0.000	0.000	0.000
97	S	106	VAL	0	0.049	0.018	23.583	0.122	0.122	0.000	0.000	0.000	0.000
98	S	107	ILE	0	0.002	0.025	25.590	-0.020	-0.020	0.000	0.000	0.000	0.000
99	S	108	GLY	0	0.005	-0.004	28.510	-0.202	-0.202	0.000	0.000	0.000	0.000
100	S	109	ALA	0	0.007	0.010	23.491	-0.059	-0.059	0.000	0.000	0.000	0.000
101	S	110	SER	0	0.019	-0.029	25.600	-0.149	-0.149	0.000	0.000	0.000	0.000
102	S	111	VAL	0	-0.014	0.000	27.187	-0.222	-0.222	0.000	0.000	0.000	0.000
103	S	112	LEU	0	-0.009	-0.011	27.637	-0.242	-0.242	0.000	0.000	0.000	0.000
104	S	113	ILE	0	0.008	0.018	22.913	-0.046	-0.046	0.000	0.000	0.000	0.000
105	S	114	ALA	0	0.077	0.029	27.455	-0.168	-0.168	0.000	0.000	0.000	0.000
106	S	115	LEU	0	0.019	0.004	30.608	-0.257	-0.257	0.000	0.000	0.000	0.000
107	S	116	LEU	0	-0.091	-0.063	28.697	-0.216	-0.216	0.000	0.000	0.000	0.000
108	S	117	VAL	0	-0.061	0.008	27.698	0.181	0.181	0.000	0.000	0.000	0.000
109	S	118	ASN	0	0.008	-0.016	29.905	-0.077	-0.077	0.000	0.000	0.000	0.000
110	S	119	THR	0	-0.014	0.014	33.304	-0.353	-0.353	0.000	0.000	0.000	0.000
111	S	120	LEU	0	-0.006	-0.013	28.687	-0.184	-0.184	0.000	0.000	0.000	0.000
112	S	121	LEU	0	0.017	-0.001	28.506	-0.048	-0.048	0.000	0.000	0.000	0.000
113	S	122	ASN	0	0.038	0.017	31.625	-0.025	-0.025	0.000	0.000	0.000	0.000
114	S	123	THR	0	-0.006	-0.006	33.766	-0.180	-0.180	0.000	0.000	0.000	0.000
115	S	124	LEU	0	0.000	0.025	29.092	-0.116	-0.116	0.000	0.000	0.000	0.000
116	S	125	TRP	0	0.065	0.032	32.374	0.090	0.090	0.000	0.000	0.000	0.000
117	S	126	VAL	0	-0.064	-0.022	35.951	-0.183	-0.183	0.000	0.000	0.000	0.000
118	S	127	THR	0	-0.083	-0.040	35.331	-0.125	-0.125	0.000	0.000	0.000	0.000
119	S	128	ILE	0	0.037	-0.003	35.366	0.116	0.116	0.000	0.000	0.000	0.000
120	S	129	MET	0	-0.052	0.012	33.441	0.037	0.037	0.000	0.000	0.000	0.000
121	S	130	TYR	0	-0.028	-0.026	35.030	-0.117	-0.117	0.000	0.000	0.000	0.000
122	S	131	GLN	0	0.032	0.013	40.020	0.096	0.096	0.000	0.000	0.000	0.000
123	S	132	THR	0	-0.026	-0.008	39.937	-0.064	-0.064	0.000	0.000	0.000	0.000
124	S	133	PRO	0	0.092	0.051	42.078	0.109	0.109	0.000	0.000	0.000	0.000
125	S	134	PHE	0	0.103	0.030	37.470	0.045	0.045	0.000	0.000	0.000	0.000
126	S	135	TRP	0	-0.004	-0.019	42.285	0.051	0.051	0.000	0.000	0.000	0.000
127	S	136	SER	0	-0.006	0.001	44.472	-0.107	-0.107	0.000	0.000	0.000	0.000
128	S	137	LEU	0	-0.029	-0.003	38.824	0.011	0.011	0.000	0.000	0.000	0.000
129	S	138	LEU	0	-0.057	-0.032	38.753	0.148	0.148	0.000	0.000	0.000	0.000
130	S	139	PRO	0	0.034	0.013	40.416	0.152	0.152	0.000	0.000	0.000	0.000
131	S	140	VAL	0	0.084	0.043	41.139	0.127	0.127	0.000	0.000	0.000	0.000
132	S	141	ARG	1	0.849	0.943	33.144	-8.899	-8.899	0.000	0.000	0.000	0.000
133	S	142	ALA	0	0.023	0.020	37.371	0.175	0.175	0.000	0.000	0.000	0.000
134	S	143	LEU	0	-0.026	0.006	38.494	0.010	0.010	0.000	0.000	0.000	0.000
135	S	144	LYS	1	0.976	0.979	34.100	-8.900	-8.900	0.000	0.000	0.000	0.000
136	S	145	GLU	-1	-0.948	-1.004	31.658	9.965	9.965	0.000	0.000	0.000	0.000
137	S	146	LEU	0	0.011	0.029	34.191	0.218	0.218	0.000	0.000	0.000	0.000
138	S	147	ILE	0	-0.027	-0.024	36.548	-0.025	-0.025	0.000	0.000	0.000	0.000
139	S	148	VAL	0	-0.034	-0.018	31.092	0.082	0.082	0.000	0.000	0.000	0.000
140	S	149	THR	0	0.059	0.032	31.197	0.359	0.359	0.000	0.000	0.000	0.000
141	S	150	PRO	0	0.015	0.015	31.184	0.335	0.335	0.000	0.000	0.000	0.000
142	S	151	VAL	0	0.022	0.014	30.430	0.158	0.158	0.000	0.000	0.000	0.000
143	S	152	GLN	0	-0.018	-0.028	27.347	0.328	0.328	0.000	0.000	0.000	0.000
144	S	153	ILE	0	0.007	0.009	27.015	0.467	0.467	0.000	0.000	0.000	0.000
145	S	154	VAL	0	-0.002	-0.001	27.632	0.403	0.403	0.000	0.000	0.000	0.000
146	S	155	LEU	0	0.020	0.003	26.311	0.343	0.343	0.000	0.000	0.000	0.000
147	S	156	VAL	0	0.034	0.021	22.114	0.507	0.507	0.000	0.000	0.000	0.000
148	S	157	TYR	0	-0.033	-0.015	22.970	0.633	0.633	0.000	0.000	0.000	0.000
149	S	158	LEU	0	-0.021	-0.023	24.209	0.334	0.334	0.000	0.000	0.000	0.000
150	S	159	LEU	0	-0.027	0.003	18.738	0.321	0.321	0.000	0.000	0.000	0.000
151	S	160	LEU	0	0.010	-0.011	17.691	0.700	0.700	0.000	0.000	0.000	0.000
152	S	161	LYS	1	0.901	0.962	19.770	-12.296	-12.296	0.000	0.000	0.000	0.000
153	S	162	SER	0	-0.005	0.012	20.869	-0.297	-0.297	0.000	0.000	0.000	0.000
154	S	163	GLN	0	0.062	0.007	20.802	0.327	0.327	0.000	0.000	0.000	0.000
155	S	164	VAL	0	0.023	0.006	18.544	0.548	0.548	0.000	0.000	0.000	0.000
156	S	165	ILE	0	0.026	0.016	15.838	1.126	1.126	0.000	0.000	0.000	0.000
157	S	166	GLN	0	0.003	0.006	15.288	2.033	2.033	0.000	0.000	0.000	0.000
158	S	167	MET	0	-0.007	-0.001	15.678	0.782	0.782	0.000	0.000	0.000	0.000
159	S	168	ILE	0	-0.011	-0.011	11.571	0.971	0.971	0.000	0.000	0.000	0.000
160	S	169	GLN	0	0.021	0.028	11.377	2.159	2.159	0.000	0.000	0.000	0.000
161	S	170	ALA	0	-0.014	-0.009	11.058	1.770	1.770	0.000	0.000	0.000	0.000
162	S	171	ARG	1	0.925	0.962	10.880	-22.099	-22.099	0.000	0.000	0.000	0.000
163	S	172	LEU	0	-0.040	-0.010	6.112	2.431	2.431	0.000	0.000	0.000	0.000
164	S	173	ASN	0	-0.023	0.013	6.277	6.484	6.484	0.000	0.000	0.000	0.000

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