FMO DATABASE

FMODB ID: ZYZGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1111493.866263
FMO2-HF: Nuclear repulsion	1062027.50365
FMO2-HF: Total energy	-49466.362613
FMO2-MP2: Total energy	-49612.978226

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.
0.849	2.882	-0.002	-0.979	-1.052	0.004

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 : -0.014 / 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	24	SER	0	0.044	0.031	3.684	-0.773	1.260	-0.002	-0.979	-1.052	0.004
4	A	25	ASP	-1	-0.831	-0.920	5.736	-0.158	-0.158	0.000	0.000	0.000	0.000
5	A	26	ILE	0	-0.076	-0.023	7.747	0.013	0.013	0.000	0.000	0.000	0.000
6	A	27	PRO	0	-0.002	0.021	11.303	-0.036	-0.036	0.000	0.000	0.000	0.000
7	A	28	SER	0	0.005	-0.005	13.793	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	29	ASP	-1	-0.945	-0.968	16.573	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.083	-0.024	15.483	0.027	0.027	0.000	0.000	0.000	0.000
10	A	31	HIS	0	0.000	0.002	18.901	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	32	TYR	0	0.017	-0.034	14.486	0.015	0.015	0.000	0.000	0.000	0.000
12	A	33	THR	0	0.045	0.031	18.896	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.031	0.004	18.213	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	35	GLU	-1	-0.949	-0.975	18.049	-0.212	-0.212	0.000	0.000	0.000	0.000
15	A	36	HIS	0	0.002	0.053	14.236	0.005	0.005	0.000	0.000	0.000	0.000
16	A	37	GLH	0	-0.008	-0.051	15.762	0.042	0.042	0.000	0.000	0.000	0.000
17	A	38	TRP	0	-0.029	-0.008	15.108	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.014	-0.013	18.202	0.020	0.020	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.907	0.947	17.635	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	41	ARG	1	0.755	0.866	22.439	0.033	0.033	0.000	0.000	0.000	0.000
21	A	42	SER	0	-0.019	-0.021	25.772	0.001	0.001	0.000	0.000	0.000	0.000
22	A	43	GLY	0	0.025	0.011	27.112	0.006	0.006	0.000	0.000	0.000	0.000
23	A	44	ASP	-1	-0.925	-0.965	30.811	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	45	ASP	-1	-0.842	-0.908	33.468	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	46	THR	0	0.005	0.013	28.600	0.001	0.001	0.000	0.000	0.000	0.000
26	A	47	VAL	0	-0.048	-0.019	25.361	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	48	ARG	1	0.816	0.887	21.695	-0.056	-0.056	0.000	0.000	0.000	0.000
28	A	49	VAL	0	0.003	-0.008	21.249	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	50	GLY	0	0.071	0.016	17.944	0.024	0.024	0.000	0.000	0.000	0.000
30	A	51	ILE	0	0.004	0.025	14.149	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	52	THR	0	-0.006	-0.033	11.760	0.066	0.066	0.000	0.000	0.000	0.000
32	A	53	ASP	-1	-0.779	-0.882	6.154	1.446	1.446	0.000	0.000	0.000	0.000
33	A	54	TYR	0	-0.065	-0.035	7.744	0.127	0.127	0.000	0.000	0.000	0.000
34	A	55	ALA	0	0.024	0.017	8.739	-0.054	-0.054	0.000	0.000	0.000	0.000
35	A	56	GLN	0	0.019	0.015	7.176	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	57	SER	0	-0.042	-0.008	5.008	-0.085	-0.085	0.000	0.000	0.000	0.000
37	A	58	ALA	0	-0.049	-0.026	8.166	-0.122	-0.122	0.000	0.000	0.000	0.000
38	A	59	LEU	0	-0.065	-0.015	10.355	0.003	0.003	0.000	0.000	0.000	0.000
39	A	60	GLY	0	-0.004	0.012	11.311	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	61	ASP	-1	-0.948	-0.975	12.280	0.432	0.432	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.046	-0.040	14.112	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	63	VAL	0	-0.070	-0.053	16.746	0.020	0.020	0.000	0.000	0.000	0.000
43	A	64	PHE	0	-0.022	-0.014	20.190	0.000	0.000	0.000	0.000	0.000	0.000
44	A	65	VAL	0	0.028	0.015	19.922	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	66	GLN	0	-0.028	0.007	22.561	0.004	0.004	0.000	0.000	0.000	0.000
46	A	67	LEU	0	0.016	-0.002	23.213	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	68	PRO	0	-0.005	0.015	26.694	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	69	VAL	0	0.009	-0.001	29.855	0.006	0.006	0.000	0.000	0.000	0.000
49	A	70	ILE	0	0.041	0.044	31.237	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	71	GLY	0	-0.049	-0.031	33.416	0.000	0.000	0.000	0.000	0.000	0.000
51	A	72	THR	0	-0.081	-0.059	32.603	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	73	ALA	0	-0.036	-0.018	33.624	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	74	VAL	0	0.017	0.015	29.726	0.000	0.000	0.000	0.000	0.000	0.000
54	A	75	THR	0	-0.050	-0.034	32.629	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	76	ALA	0	0.007	-0.016	29.267	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	77	GLY	0	-0.008	-0.014	27.028	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	78	GLU	-1	-0.914	-0.947	28.108	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	79	THR	0	-0.013	-0.006	26.364	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	80	PHE	0	-0.038	-0.022	22.869	0.005	0.005	0.000	0.000	0.000	0.000
60	A	81	GLY	0	0.018	-0.013	25.510	0.010	0.010	0.000	0.000	0.000	0.000
61	A	82	GLU	-1	-0.931	-0.952	22.917	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	83	VAL	0	-0.035	-0.011	17.144	0.020	0.020	0.000	0.000	0.000	0.000
63	A	84	GLU	-1	-0.876	-0.939	19.972	0.009	0.009	0.000	0.000	0.000	0.000
64	A	85	SER	0	0.021	0.003	15.763	0.023	0.023	0.000	0.000	0.000	0.000
65	A	86	THR	0	-0.031	-0.032	17.812	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	87	LYS	1	0.873	0.946	15.661	0.121	0.121	0.000	0.000	0.000	0.000
67	A	88	SER	0	-0.037	-0.034	16.066	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	89	VAL	0	0.068	0.054	18.842	0.021	0.021	0.000	0.000	0.000	0.000
69	A	90	SER	0	-0.048	-0.027	18.421	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	91	ASP	-1	-0.861	-0.921	20.465	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	92	LEU	0	-0.072	-0.023	19.390	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	93	TYR	0	0.060	0.018	22.555	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	94	ALA	0	0.002	0.050	24.011	0.004	0.004	0.000	0.000	0.000	0.000
74	A	95	PRO	0	0.004	0.008	22.783	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	96	ILE	0	-0.011	-0.005	25.203	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	97	SER	0	0.012	0.000	28.649	0.003	0.003	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.009	-0.002	32.079	0.000	0.000	0.000	0.000	0.000	0.000
78	A	99	LYS	1	0.837	0.930	33.386	0.010	0.010	0.000	0.000	0.000	0.000
79	A	100	VAL	0	0.035	0.030	29.160	0.001	0.001	0.000	0.000	0.000	0.000
80	A	101	SER	0	-0.005	-0.010	30.585	0.001	0.001	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.897	-0.967	28.195	0.048	0.048	0.000	0.000	0.000	0.000
82	A	103	VAL	0	-0.026	-0.007	26.553	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	104	ASN	0	-0.015	-0.012	21.119	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	105	SER	0	0.044	0.007	24.702	0.002	0.002	0.000	0.000	0.000	0.000
85	A	106	ASP	-1	-0.951	-0.963	22.798	0.137	0.137	0.000	0.000	0.000	0.000
86	A	107	LEU	0	-0.088	-0.052	19.451	0.017	0.017	0.000	0.000	0.000	0.000
87	A	108	ASP	-1	-0.911	-0.937	22.516	0.078	0.078	0.000	0.000	0.000	0.000
88	A	109	GLY	0	-0.079	-0.042	25.158	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	THR	0	-0.056	-0.038	19.258	0.014	0.014	0.000	0.000	0.000	0.000
90	A	111	PRO	0	0.063	0.045	19.470	0.021	0.021	0.000	0.000	0.000	0.000
91	A	112	GLN	0	0.005	-0.008	14.649	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	113	LEU	0	-0.001	0.007	14.731	0.071	0.071	0.000	0.000	0.000	0.000
93	A	114	VAL	0	-0.011	0.002	14.207	0.030	0.030	0.000	0.000	0.000	0.000
94	A	115	ASN	0	-0.005	-0.025	11.072	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.055	-0.026	10.240	0.141	0.141	0.000	0.000	0.000	0.000
96	A	117	ASP	-1	-0.865	-0.931	11.705	0.405	0.405	0.000	0.000	0.000	0.000
97	A	118	PRO	0	0.040	0.054	10.126	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	119	TYR	0	-0.028	-0.045	10.325	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	120	GLY	0	0.004	0.005	15.156	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.027	-0.034	17.228	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	122	GLY	0	0.003	0.003	16.392	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	123	TRP	0	-0.077	-0.023	17.424	-0.028	-0.028	0.000	0.000	0.000	0.000
103	A	124	LEU	0	0.031	0.013	18.799	0.005	0.005	0.000	0.000	0.000	0.000
104	A	125	LEU	0	0.000	-0.006	21.707	0.001	0.001	0.000	0.000	0.000	0.000
105	A	126	ASP	-1	-0.776	-0.842	24.418	0.034	0.034	0.000	0.000	0.000	0.000
106	A	127	ILE	0	-0.012	-0.006	26.825	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	128	GLN	0	-0.036	-0.020	29.335	0.001	0.001	0.000	0.000	0.000	0.000
108	A	129	VAL	0	-0.050	-0.044	31.890	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.836	-0.929	34.545	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.095	-0.055	38.198	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	132	SER	0	-0.030	-0.006	39.032	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	133	ASP	-1	-0.879	-0.934	39.165	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	134	VAL	0	-0.041	-0.016	34.809	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	135	ALA	0	-0.021	-0.010	34.115	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	ALA	0	0.070	0.028	34.614	0.002	0.002	0.000	0.000	0.000	0.000
116	A	137	LEU	0	0.053	0.029	29.526	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.856	-0.909	30.934	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	139	SER	0	-0.044	-0.030	32.103	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	140	ALA	0	0.004	0.012	30.090	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	141	LEU	0	0.028	0.012	25.544	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	142	THR	0	-0.093	-0.054	27.066	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	143	THR	0	-0.075	-0.033	28.002	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	144	LEU	0	-0.044	-0.011	23.099	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	145	LEU	0	-0.032	-0.013	19.314	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.780	-0.891	20.330	-0.211	-0.211	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.022	-0.007	15.069	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	148	GLU	-1	-0.983	-0.981	15.573	-0.354	-0.354	0.000	0.000	0.000	0.000
128	A	149	ALA	0	0.007	-0.002	17.004	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.020	-0.026	12.252	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	151	ARG	1	0.869	0.925	7.890	0.971	0.971	0.000	0.000	0.000	0.000
131	A	152	GLY	0	-0.037	-0.012	13.495	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	153	THR	0	-0.102	-0.058	15.711	0.007	0.007	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.042	-0.008	10.185	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.053	-0.023	8.117	0.006	0.006	0.000	0.000	0.000	0.000

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