FMO DATABASE

FMODB ID: Q1L4Y

Calculation Name: 3HGB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HGB

Chain ID: A

ChEMBL ID:

UniProt ID: P9WN55

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptAll
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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1104025.704973
FMO2-HF: Nuclear repulsion	1054558.725671
FMO2-HF: Total energy	-49466.979302
FMO2-MP2: Total energy	-49613.473602

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-0.05	2.268	0.028	-1.071	-1.275	0.002

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.002

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	24	SER	0	0.051	0.036	3.405	-1.139	1.029	0.029	-1.065	-1.132	0.002
4	A	25	ASP	-1	-0.836	-0.926	5.376	-0.519	-0.369	-0.001	-0.006	-0.143	0.000
5	A	26	ILE	0	-0.070	-0.013	7.270	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	27	PRO	0	0.028	0.038	10.916	-0.032	-0.032	0.000	0.000	0.000	0.000
7	A	28	SER	0	0.031	0.005	13.570	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.910	-0.936	16.464	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.064	-0.005	15.097	0.018	0.018	0.000	0.000	0.000	0.000
10	A	31	HIS	0	-0.007	-0.005	18.695	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	32	TYR	0	0.001	-0.035	14.214	0.012	0.012	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.007	-0.022	18.962	0.007	0.007	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.020	0.005	18.487	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.898	-0.927	18.270	-0.221	-0.221	0.000	0.000	0.000	0.000
15	A	36	HIS	0	-0.004	0.020	14.200	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	37	GLH	0	0.018	-0.003	15.754	0.041	0.041	0.000	0.000	0.000	0.000
17	A	38	TRP	0	-0.041	-0.026	15.448	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.005	-0.005	18.503	0.022	0.022	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.835	0.897	16.950	-0.039	-0.039	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.736	0.844	22.425	0.042	0.042	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.005	-0.016	25.790	0.002	0.002	0.000	0.000	0.000	0.000
22	A	43	GLY	0	0.022	0.011	27.557	0.007	0.007	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.945	-0.973	31.020	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	45	ASP	-1	-0.815	-0.871	33.675	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	46	THR	0	-0.015	-0.018	29.297	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	47	VAL	0	-0.027	-0.006	25.513	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	48	ARG	1	0.826	0.899	22.158	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.006	-0.008	21.672	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.070	0.027	18.334	0.023	0.023	0.000	0.000	0.000	0.000
30	A	51	ILE	0	-0.006	0.010	14.838	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	52	THR	0	0.009	-0.015	11.925	0.061	0.061	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.809	-0.902	5.976	1.371	1.371	0.000	0.000	0.000	0.000
33	A	54	TYR	0	-0.054	-0.049	7.962	0.100	0.100	0.000	0.000	0.000	0.000
34	A	55	ALA	0	0.032	0.024	9.154	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	56	GLN	0	0.007	0.010	7.537	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	57	SER	0	-0.042	-0.010	5.335	-0.158	-0.158	0.000	0.000	0.000	0.000
37	A	58	ALA	0	-0.032	-0.018	8.513	-0.116	-0.116	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.042	0.000	10.751	0.007	0.007	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.013	0.025	11.796	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.900	-0.948	12.760	0.374	0.374	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.021	-0.019	14.408	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	63	VAL	0	-0.054	-0.045	17.144	0.021	0.021	0.000	0.000	0.000	0.000
43	A	64	PHE	0	-0.022	-0.008	20.577	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.029	0.002	20.448	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	66	GLN	0	-0.036	0.008	23.136	0.004	0.004	0.000	0.000	0.000	0.000
46	A	67	LEU	0	0.019	0.010	23.460	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	68	PRO	0	0.006	0.017	26.986	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.016	-0.010	30.256	0.006	0.006	0.000	0.000	0.000	0.000
49	A	70	ILE	0	0.039	0.042	31.838	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	71	GLY	0	-0.034	-0.020	33.845	0.000	0.000	0.000	0.000	0.000	0.000
51	A	72	THR	0	-0.085	-0.063	32.911	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.021	-0.008	33.887	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	74	VAL	0	0.007	0.011	30.307	0.000	0.000	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.064	-0.063	32.814	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	76	ALA	0	0.003	-0.009	29.549	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.008	0.007	27.425	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.887	-0.916	28.504	-0.048	-0.048	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.045	-0.043	26.527	0.000	0.000	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.018	-0.006	23.296	0.006	0.006	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.005	-0.006	26.487	0.010	0.010	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.948	-0.973	23.571	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	83	VAL	0	-0.027	-0.018	17.946	0.018	0.018	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.887	-0.947	20.401	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	85	SER	0	0.028	-0.004	15.895	0.023	0.023	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.029	-0.029	17.940	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.812	0.906	15.532	0.116	0.116	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.051	-0.033	15.787	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	89	VAL	0	0.047	0.045	18.882	0.021	0.021	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.054	-0.030	19.140	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.790	-0.869	21.176	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.047	-0.008	19.853	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	93	TYR	0	-0.005	-0.014	22.801	0.000	0.000	0.000	0.000	0.000	0.000
73	A	94	ALA	0	0.017	0.025	24.462	0.003	0.003	0.000	0.000	0.000	0.000
74	A	95	PRO	0	-0.009	-0.010	23.092	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	96	ILE	0	-0.012	-0.005	25.596	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.001	-0.005	29.155	0.003	0.003	0.000	0.000	0.000	0.000
77	A	98	GLY	0	-0.013	-0.009	32.615	0.000	0.000	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.792	0.884	33.726	0.017	0.017	0.000	0.000	0.000	0.000
79	A	100	VAL	0	0.029	0.019	29.575	0.001	0.001	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.019	-0.019	31.002	0.002	0.002	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.889	-0.960	28.697	0.044	0.044	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.038	-0.024	26.946	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.003	-0.012	21.097	0.002	0.002	0.000	0.000	0.000	0.000
84	A	105	SER	0	0.052	0.018	24.800	0.004	0.004	0.000	0.000	0.000	0.000
85	A	106	ASP	-1	-0.961	-0.964	22.999	0.119	0.119	0.000	0.000	0.000	0.000
86	A	107	LEU	0	-0.069	-0.041	19.674	0.016	0.016	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.903	-0.948	22.872	0.064	0.064	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.093	-0.045	25.485	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	110	THR	0	-0.080	-0.039	20.008	0.013	0.013	0.000	0.000	0.000	0.000
90	A	111	PRO	0	0.046	0.033	19.942	0.020	0.020	0.000	0.000	0.000	0.000
91	A	112	GLN	0	-0.035	-0.041	15.101	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.014	0.003	14.963	0.067	0.067	0.000	0.000	0.000	0.000
93	A	114	VAL	0	-0.009	-0.005	14.594	0.033	0.033	0.000	0.000	0.000	0.000
94	A	115	ASN	0	-0.009	-0.024	11.258	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.045	-0.023	10.419	0.144	0.144	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.861	-0.932	12.014	0.349	0.349	0.000	0.000	0.000	0.000
97	A	118	PRO	0	0.025	0.033	10.202	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.026	-0.039	10.072	-0.088	-0.088	0.000	0.000	0.000	0.000
99	A	120	GLY	0	-0.008	0.002	15.239	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.034	-0.032	17.739	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.006	0.012	16.380	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.065	-0.018	17.440	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.010	0.006	19.184	0.008	0.008	0.000	0.000	0.000	0.000
104	A	125	LEU	0	-0.015	-0.011	22.024	0.002	0.002	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.773	-0.850	24.694	0.023	0.023	0.000	0.000	0.000	0.000
106	A	127	ILE	0	0.007	-0.004	27.126	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.031	-0.013	29.713	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.022	-0.024	31.730	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.771	-0.879	34.399	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.022	-0.019	38.132	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	132	SER	0	-0.108	-0.059	39.555	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	ASP	-1	-0.877	-0.923	39.325	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.066	-0.031	35.299	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.021	-0.011	34.363	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.066	0.027	34.680	0.001	0.001	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.045	0.025	29.469	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.852	-0.904	30.779	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.043	-0.023	32.225	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	140	ALA	0	0.014	0.017	30.522	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.036	0.028	25.215	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.100	-0.064	27.032	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.080	-0.045	28.074	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	144	LEU	0	-0.033	0.002	23.138	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	145	LEU	0	-0.028	-0.007	19.431	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.772	-0.889	19.668	-0.242	-0.242	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.039	0.003	14.855	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-1.005	-0.990	14.989	-0.395	-0.395	0.000	0.000	0.000	0.000
128	A	149	ALA	0	-0.012	-0.020	16.762	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.023	0.003	12.628	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.880	0.936	7.642	1.111	1.111	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.048	-0.022	13.338	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	153	THR	0	-0.096	-0.058	15.630	0.032	0.032	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.021	0.011	10.292	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.061	-0.019	8.071	0.065	0.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)