FMO DATABASE

FMODB ID: J39K9

Calculation Name: 4HZ9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HZ9

Chain ID: B

ChEMBL ID:

UniProt ID: C6BHF2

Base Structure: X-ray

Registration Date: 2023-06-19

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1082086.782776
FMO2-HF: Nuclear repulsion	1033224.410907
FMO2-HF: Total energy	-48862.371869
FMO2-MP2: Total energy	-49008.401782

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(B:29:GLN)

Summations of interaction energy for fragment #1(B:29:GLN)

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.
-12.904	-7.944	6.421	-4.4	-6.98	-0.031

Interaction energy analysis for fragmet #1(B:29:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.013

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

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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	B	31	SER	0	-0.008	-0.013	2.106	-10.343	-7.233	5.406	-3.637	-4.879	-0.028
4	B	32	PRO	0	0.045	0.022	3.608	0.885	1.113	0.004	0.079	-0.311	0.000
5	B	33	GLU	-1	-0.723	-0.853	3.292	-8.509	-7.841	0.009	-0.247	-0.430	-0.001
6	B	34	ALA	0	-0.024	-0.007	2.438	0.539	1.369	1.003	-0.573	-1.259	-0.002
7	B	35	ALA	0	-0.012	0.000	4.592	1.913	2.037	-0.001	-0.022	-0.101	0.000
8	B	36	ALA	0	0.015	0.014	7.121	0.588	0.588	0.000	0.000	0.000	0.000
9	B	37	ILE	0	0.037	0.015	6.033	0.386	0.386	0.000	0.000	0.000	0.000
10	B	38	SER	0	-0.050	-0.025	6.263	0.645	0.645	0.000	0.000	0.000	0.000
11	B	39	PHE	0	-0.001	0.006	8.959	0.174	0.174	0.000	0.000	0.000	0.000
12	B	40	TYR	0	0.035	-0.017	11.955	0.083	0.083	0.000	0.000	0.000	0.000
13	B	41	THR	0	-0.030	-0.019	11.336	0.102	0.102	0.000	0.000	0.000	0.000
14	B	42	TRP	0	-0.001	-0.005	13.059	0.062	0.062	0.000	0.000	0.000	0.000
15	B	43	PHE	0	-0.009	-0.005	14.858	0.031	0.031	0.000	0.000	0.000	0.000
16	B	44	ILE	0	0.032	0.009	17.009	0.038	0.038	0.000	0.000	0.000	0.000
17	B	45	GLN	0	-0.070	-0.033	16.169	0.043	0.043	0.000	0.000	0.000	0.000
18	B	46	HIS	0	-0.110	-0.052	17.783	0.066	0.066	0.000	0.000	0.000	0.000
19	B	47	ASP	-1	-0.837	-0.899	21.187	-0.233	-0.233	0.000	0.000	0.000	0.000
20	B	48	SER	0	-0.012	-0.003	23.274	0.009	0.009	0.000	0.000	0.000	0.000
21	B	49	ASP	-1	-0.900	-0.951	26.500	-0.102	-0.102	0.000	0.000	0.000	0.000
22	B	50	GLN	0	-0.108	-0.056	28.368	0.005	0.005	0.000	0.000	0.000	0.000
23	B	51	THR	0	-0.081	-0.057	24.054	0.003	0.003	0.000	0.000	0.000	0.000
24	B	52	TYR	0	0.027	-0.010	24.212	-0.016	-0.016	0.000	0.000	0.000	0.000
25	B	53	PRO	0	0.062	0.038	19.571	0.014	0.014	0.000	0.000	0.000	0.000
26	B	54	LEU	0	-0.023	-0.005	21.704	0.009	0.009	0.000	0.000	0.000	0.000
27	B	55	SER	0	-0.015	-0.020	23.430	0.004	0.004	0.000	0.000	0.000	0.000
28	B	56	GLU	-1	-0.850	-0.892	21.070	-0.040	-0.040	0.000	0.000	0.000	0.000
29	B	57	PRO	0	-0.007	-0.007	21.853	-0.019	-0.019	0.000	0.000	0.000	0.000
30	B	58	ASP	-1	-0.809	-0.902	17.179	0.068	0.068	0.000	0.000	0.000	0.000
31	B	59	ILE	0	0.006	0.013	16.942	-0.016	-0.016	0.000	0.000	0.000	0.000
32	B	60	GLU	-1	-0.812	-0.906	17.524	-0.221	-0.221	0.000	0.000	0.000	0.000
33	B	61	ARG	1	0.749	0.865	13.847	-0.147	-0.147	0.000	0.000	0.000	0.000
34	B	62	TYR	0	-0.014	-0.006	10.830	0.006	0.006	0.000	0.000	0.000	0.000
35	B	63	VAL	0	-0.023	0.005	13.921	-0.149	-0.149	0.000	0.000	0.000	0.000
36	B	64	ALA	0	-0.021	-0.012	16.964	0.062	0.062	0.000	0.000	0.000	0.000
37	B	65	THR	0	0.069	0.021	19.085	0.007	0.007	0.000	0.000	0.000	0.000
38	B	66	ASP	-1	-0.917	-0.956	22.213	-0.228	-0.228	0.000	0.000	0.000	0.000
39	B	67	THR	0	-0.039	-0.022	20.910	0.011	0.011	0.000	0.000	0.000	0.000
40	B	68	VAL	0	0.015	0.014	20.855	0.004	0.004	0.000	0.000	0.000	0.000
41	B	69	GLY	0	-0.003	0.004	23.504	0.017	0.017	0.000	0.000	0.000	0.000
42	B	70	ARG	1	0.804	0.887	26.581	0.251	0.251	0.000	0.000	0.000	0.000
43	B	71	LEU	0	0.020	0.015	22.759	0.010	0.010	0.000	0.000	0.000	0.000
44	B	72	ARG	1	0.853	0.918	23.636	0.167	0.167	0.000	0.000	0.000	0.000
45	B	73	ASN	0	-0.017	0.002	28.428	0.022	0.022	0.000	0.000	0.000	0.000
46	B	74	ASP	-1	-0.822	-0.904	29.162	-0.225	-0.225	0.000	0.000	0.000	0.000
47	B	75	TYR	0	-0.024	-0.029	25.092	0.000	0.000	0.000	0.000	0.000	0.000
48	B	76	ALA	0	-0.018	-0.003	30.900	0.009	0.009	0.000	0.000	0.000	0.000
49	B	77	HIS	0	-0.096	-0.042	33.695	0.019	0.019	0.000	0.000	0.000	0.000
50	B	78	ALA	0	-0.042	-0.019	35.019	0.006	0.006	0.000	0.000	0.000	0.000
51	B	79	GLY	0	0.029	0.024	32.904	0.002	0.002	0.000	0.000	0.000	0.000
52	B	80	PRO	0	-0.013	-0.007	28.100	-0.007	-0.007	0.000	0.000	0.000	0.000
53	B	81	PRO	0	0.040	0.013	27.703	0.006	0.006	0.000	0.000	0.000	0.000
54	B	82	ASN	0	-0.052	-0.032	28.052	0.006	0.006	0.000	0.000	0.000	0.000
55	B	83	GLY	0	-0.003	0.005	30.986	0.002	0.002	0.000	0.000	0.000	0.000
56	B	84	VAL	0	-0.036	0.004	26.485	0.008	0.008	0.000	0.000	0.000	0.000
57	B	85	ASP	-1	-0.674	-0.812	22.730	-0.339	-0.339	0.000	0.000	0.000	0.000
58	B	86	TYR	0	0.012	-0.001	20.868	-0.044	-0.044	0.000	0.000	0.000	0.000
59	B	87	PHE	0	0.003	-0.021	18.625	-0.049	-0.049	0.000	0.000	0.000	0.000
60	B	88	LEU	0	0.018	0.023	18.600	-0.083	-0.083	0.000	0.000	0.000	0.000
61	B	89	LYS	1	0.748	0.869	20.888	0.457	0.457	0.000	0.000	0.000	0.000
62	B	90	VAL	0	0.016	0.012	23.574	0.013	0.013	0.000	0.000	0.000	0.000
63	B	91	GLN	0	-0.024	-0.024	26.002	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	92	ASP	-1	-0.911	-0.952	28.441	-0.164	-0.164	0.000	0.000	0.000	0.000
65	B	93	TYR	0	-0.076	-0.068	21.733	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	94	ASP	-1	-0.831	-0.901	25.706	-0.135	-0.135	0.000	0.000	0.000	0.000
67	B	95	SER	0	0.026	0.004	22.735	-0.015	-0.015	0.000	0.000	0.000	0.000
68	B	96	ARG	1	0.953	0.968	21.548	0.067	0.067	0.000	0.000	0.000	0.000
69	B	97	ASP	-1	-0.820	-0.896	21.309	-0.252	-0.252	0.000	0.000	0.000	0.000
70	B	98	TRP	0	0.070	0.014	19.751	-0.042	-0.042	0.000	0.000	0.000	0.000
71	B	99	LEU	0	-0.048	-0.008	15.916	-0.056	-0.056	0.000	0.000	0.000	0.000
72	B	100	ALA	0	-0.068	-0.027	16.202	-0.015	-0.015	0.000	0.000	0.000	0.000
73	B	101	HIS	0	-0.102	-0.044	16.572	0.031	0.031	0.000	0.000	0.000	0.000
74	B	102	ILE	0	0.045	0.039	12.043	-0.053	-0.053	0.000	0.000	0.000	0.000
75	B	103	GLN	0	-0.029	-0.015	11.932	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	104	VAL	0	-0.003	0.006	6.746	-0.059	-0.059	0.000	0.000	0.000	0.000
77	B	105	GLN	0	-0.031	-0.012	9.659	0.124	0.124	0.000	0.000	0.000	0.000
78	B	106	ARG	1	0.914	0.945	6.242	1.234	1.234	0.000	0.000	0.000	0.000
79	B	107	ALA	0	0.009	0.003	7.399	0.488	0.488	0.000	0.000	0.000	0.000
80	B	108	LEU	0	-0.042	-0.010	9.317	0.172	0.172	0.000	0.000	0.000	0.000
81	B	109	MET	0	-0.033	-0.012	11.028	-0.188	-0.188	0.000	0.000	0.000	0.000
82	B	110	LEU	0	0.013	0.009	13.537	0.150	0.150	0.000	0.000	0.000	0.000
83	B	111	GLY	0	0.004	0.001	17.075	0.046	0.046	0.000	0.000	0.000	0.000
84	B	112	ASP	-1	-0.874	-0.944	15.520	-0.691	-0.691	0.000	0.000	0.000	0.000
85	B	113	VAL	0	-0.025	-0.009	14.943	-0.059	-0.059	0.000	0.000	0.000	0.000
86	B	114	ALA	0	-0.010	-0.004	9.924	-0.031	-0.031	0.000	0.000	0.000	0.000
87	B	115	VAL	0	0.015	-0.003	12.069	0.056	0.056	0.000	0.000	0.000	0.000
88	B	116	VAL	0	0.009	-0.009	8.551	-0.158	-0.158	0.000	0.000	0.000	0.000
89	B	117	PRO	0	0.000	0.014	11.106	0.181	0.181	0.000	0.000	0.000	0.000
90	B	118	VAL	0	-0.029	-0.019	11.181	-0.275	-0.275	0.000	0.000	0.000	0.000
91	B	119	SER	0	-0.008	-0.012	13.513	0.105	0.105	0.000	0.000	0.000	0.000
92	B	120	PHE	0	0.001	-0.004	15.191	-0.057	-0.057	0.000	0.000	0.000	0.000
93	B	121	GLY	0	0.046	0.030	18.169	0.039	0.039	0.000	0.000	0.000	0.000
94	B	122	SER	0	-0.094	-0.083	20.050	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	123	GLN	0	-0.112	-0.073	21.971	0.018	0.018	0.000	0.000	0.000	0.000
96	B	124	ASP	-1	-0.927	-0.954	24.751	-0.241	-0.241	0.000	0.000	0.000	0.000
97	B	125	PRO	0	-0.015	0.001	19.533	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	126	VAL	0	0.010	0.024	20.920	0.005	0.005	0.000	0.000	0.000	0.000
99	B	127	HIS	0	0.007	0.009	18.242	-0.120	-0.120	0.000	0.000	0.000	0.000
100	B	128	VAL	0	-0.008	0.000	15.786	0.053	0.053	0.000	0.000	0.000	0.000
101	B	129	LEU	0	-0.031	-0.021	15.521	-0.122	-0.122	0.000	0.000	0.000	0.000
102	B	130	VAL	0	0.039	0.019	12.369	0.095	0.095	0.000	0.000	0.000	0.000
103	B	131	PHE	0	0.009	0.002	13.350	-0.173	-0.173	0.000	0.000	0.000	0.000
104	B	132	LEU	0	0.000	0.000	9.787	0.051	0.051	0.000	0.000	0.000	0.000
105	B	133	LYS	1	0.888	0.937	13.349	0.568	0.568	0.000	0.000	0.000	0.000
106	B	134	ARG	1	0.861	0.927	9.834	0.804	0.804	0.000	0.000	0.000	0.000
107	B	135	VAL	0	0.009	0.014	13.448	0.081	0.081	0.000	0.000	0.000	0.000
108	B	136	ASP	-1	-0.838	-0.917	14.646	-0.110	-0.110	0.000	0.000	0.000	0.000
109	B	137	ALA	0	-0.044	-0.022	10.600	-0.088	-0.088	0.000	0.000	0.000	0.000
110	B	138	THR	0	-0.049	-0.025	9.738	-0.058	-0.058	0.000	0.000	0.000	0.000
111	B	139	TRP	0	-0.012	-0.014	6.657	-0.058	-0.058	0.000	0.000	0.000	0.000
112	B	140	LYS	1	0.857	0.943	10.688	0.363	0.363	0.000	0.000	0.000	0.000
113	B	141	ILE	0	0.053	0.011	13.271	-0.090	-0.090	0.000	0.000	0.000	0.000
114	B	142	ILE	0	-0.039	-0.027	15.430	0.118	0.118	0.000	0.000	0.000	0.000
115	B	143	LYS	1	0.774	0.867	17.662	0.608	0.608	0.000	0.000	0.000	0.000
116	B	144	ILE	0	-0.004	0.011	16.717	-0.102	-0.102	0.000	0.000	0.000	0.000
117	B	145	ASP	-1	-0.826	-0.869	18.746	-0.463	-0.463	0.000	0.000	0.000	0.000
118	B	146	ASP	-1	-0.827	-0.920	19.875	-0.445	-0.445	0.000	0.000	0.000	0.000
119	B	147	THR	0	-0.035	-0.032	20.868	0.000	0.000	0.000	0.000	0.000	0.000
120	B	148	TRP	0	-0.058	-0.018	23.523	0.035	0.035	0.000	0.000	0.000	0.000
121	B	149	GLU	-1	-0.950	-0.964	27.226	-0.244	-0.244	0.000	0.000	0.000	0.000
122	B	150	TYR	0	-0.029	-0.022	29.781	0.002	0.002	0.000	0.000	0.000	0.000
123	B	151	ARG	1	0.938	0.974	29.906	0.261	0.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:29:GLN)