FMO DATABASE

FMODB ID: YY6R2

Calculation Name: 4HZ9-B-Xray318

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1085465.160422
FMO2-HF: Nuclear repulsion	1036452.283592
FMO2-HF: Total energy	-49012.87683
FMO2-MP2: Total energy	-49159.283758

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:28:ACE )

Summations of interaction energy for fragment #1(B:28:ACE )

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.
1.585	3.095	0.603	-1.059	-1.055	-0.002

Interaction energy analysis for fragmet #1(B:28:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / 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	B	30	ASN	0	-0.024	-0.020	3.616	0.068	1.342	-0.004	-0.652	-0.619	-0.001
4	B	31	SER	0	0.028	0.034	5.193	0.204	0.204	0.000	0.000	0.000	0.000
5	B	32	PRO	0	0.033	0.015	6.583	0.271	0.271	0.000	0.000	0.000	0.000
6	B	33	GLU	-1	-0.743	-0.879	7.402	-0.030	-0.030	0.000	0.000	0.000	0.000
7	B	34	ALA	0	-0.041	-0.016	2.515	-0.057	0.088	0.607	-0.400	-0.352	-0.001
8	B	35	ALA	0	-0.019	-0.017	4.536	0.494	0.585	0.000	-0.007	-0.084	0.000
9	B	36	ALA	0	0.022	0.017	7.087	-0.010	-0.010	0.000	0.000	0.000	0.000
10	B	37	ILE	0	0.032	0.012	6.042	0.001	0.001	0.000	0.000	0.000	0.000
11	B	38	SER	0	-0.041	-0.014	4.858	0.074	0.074	0.000	0.000	0.000	0.000
12	B	39	PHE	0	0.002	0.006	7.459	-0.181	-0.181	0.000	0.000	0.000	0.000
13	B	40	TYR	0	0.029	-0.024	10.863	-0.076	-0.076	0.000	0.000	0.000	0.000
14	B	41	THR	0	-0.027	-0.010	9.611	-0.068	-0.068	0.000	0.000	0.000	0.000
15	B	42	TRP	0	-0.014	-0.010	11.364	-0.072	-0.072	0.000	0.000	0.000	0.000
16	B	43	PHE	0	-0.016	-0.014	13.136	-0.064	-0.064	0.000	0.000	0.000	0.000
17	B	44	ILE	0	0.033	0.011	15.433	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	45	GLN	0	-0.069	-0.033	14.131	0.004	0.004	0.000	0.000	0.000	0.000
19	B	46	HIS	0	-0.104	-0.042	15.838	-0.036	-0.036	0.000	0.000	0.000	0.000
20	B	47	ASP	-1	-0.826	-0.882	19.434	0.161	0.161	0.000	0.000	0.000	0.000
21	B	48	SER	0	0.004	0.003	21.642	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	49	ASP	-1	-0.883	-0.942	24.723	0.106	0.106	0.000	0.000	0.000	0.000
23	B	50	GLN	0	-0.148	-0.079	26.465	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	51	THR	0	-0.091	-0.071	22.216	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	52	TYR	0	0.049	0.003	23.155	0.000	0.000	0.000	0.000	0.000	0.000
26	B	53	PRO	0	0.068	0.041	18.253	-0.005	-0.005	0.000	0.000	0.000	0.000
27	B	54	LEU	0	-0.019	-0.003	20.323	0.001	0.001	0.000	0.000	0.000	0.000
28	B	55	SER	0	-0.019	-0.022	22.321	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	56	GLU	-1	-0.865	-0.887	19.443	0.191	0.191	0.000	0.000	0.000	0.000
30	B	57	PRO	0	-0.006	-0.007	20.353	0.004	0.004	0.000	0.000	0.000	0.000
31	B	58	ASP	-1	-0.910	-0.966	15.313	0.289	0.289	0.000	0.000	0.000	0.000
32	B	59	ILE	0	-0.014	0.001	15.467	0.041	0.041	0.000	0.000	0.000	0.000
33	B	60	GLU	-1	-0.883	-0.951	16.603	0.141	0.141	0.000	0.000	0.000	0.000
34	B	61	ARG	1	0.861	0.931	12.557	-0.316	-0.316	0.000	0.000	0.000	0.000
35	B	62	TYR	0	-0.021	-0.006	9.168	0.075	0.075	0.000	0.000	0.000	0.000
36	B	63	VAL	0	-0.018	0.009	13.237	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	64	ALA	0	-0.024	-0.017	16.656	-0.013	-0.013	0.000	0.000	0.000	0.000
38	B	65	THR	0	0.069	0.023	19.044	0.000	0.000	0.000	0.000	0.000	0.000
39	B	66	ASP	-1	-0.906	-0.954	21.858	0.066	0.066	0.000	0.000	0.000	0.000
40	B	67	THR	0	-0.047	-0.026	21.142	-0.006	-0.006	0.000	0.000	0.000	0.000
41	B	68	VAL	0	0.023	0.020	20.373	0.001	0.001	0.000	0.000	0.000	0.000
42	B	69	GLY	0	-0.003	0.001	23.029	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	70	ARG	1	0.847	0.916	26.361	-0.073	-0.073	0.000	0.000	0.000	0.000
44	B	71	LEU	0	0.014	0.019	22.395	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	72	ARG	1	0.890	0.942	22.922	-0.136	-0.136	0.000	0.000	0.000	0.000
46	B	73	ASN	0	-0.013	0.004	27.731	-0.006	-0.006	0.000	0.000	0.000	0.000
47	B	74	ASP	-1	-0.836	-0.925	28.630	0.075	0.075	0.000	0.000	0.000	0.000
48	B	75	TYR	0	-0.024	-0.030	24.418	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	76	ALA	0	-0.021	-0.005	30.176	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	77	HIS	0	-0.098	-0.041	32.904	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	78	ALA	0	-0.040	-0.020	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	79	GLY	0	0.024	0.021	32.124	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	80	PRO	0	-0.016	-0.007	27.463	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	81	PRO	0	0.034	0.008	27.554	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	82	ASN	0	-0.041	-0.030	29.058	0.000	0.000	0.000	0.000	0.000	0.000
56	B	83	GLY	0	-0.026	-0.006	31.372	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	84	VAL	0	-0.028	0.012	26.523	0.000	0.000	0.000	0.000	0.000	0.000
58	B	85	ASP	-1	-0.712	-0.832	21.885	0.173	0.173	0.000	0.000	0.000	0.000
59	B	86	TYR	0	0.018	-0.004	21.111	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	87	PHE	0	0.012	-0.027	17.929	0.001	0.001	0.000	0.000	0.000	0.000
61	B	88	LEU	0	0.017	0.019	17.628	0.015	0.015	0.000	0.000	0.000	0.000
62	B	89	LYS	1	0.788	0.904	20.641	-0.126	-0.126	0.000	0.000	0.000	0.000
63	B	90	VAL	0	0.022	0.014	23.456	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	91	GLN	0	-0.017	-0.016	25.849	0.008	0.008	0.000	0.000	0.000	0.000
65	B	92	ASP	-1	-0.918	-0.957	27.200	0.109	0.109	0.000	0.000	0.000	0.000
66	B	93	TYR	0	-0.088	-0.084	20.273	0.009	0.009	0.000	0.000	0.000	0.000
67	B	94	ASP	-1	-0.830	-0.897	23.866	0.140	0.140	0.000	0.000	0.000	0.000
68	B	95	SER	0	0.037	0.007	20.869	0.015	0.015	0.000	0.000	0.000	0.000
69	B	96	ARG	1	0.939	0.963	19.652	-0.114	-0.114	0.000	0.000	0.000	0.000
70	B	97	ASP	-1	-0.855	-0.943	19.515	0.153	0.153	0.000	0.000	0.000	0.000
71	B	98	TRP	0	0.081	0.019	18.383	0.014	0.014	0.000	0.000	0.000	0.000
72	B	99	LEU	0	-0.051	-0.010	14.065	0.028	0.028	0.000	0.000	0.000	0.000
73	B	100	ALA	0	-0.071	-0.028	14.429	0.047	0.047	0.000	0.000	0.000	0.000
74	B	101	HIS	0	-0.093	-0.043	15.989	-0.028	-0.028	0.000	0.000	0.000	0.000
75	B	102	ILE	0	0.048	0.042	11.693	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	103	GLN	0	-0.032	-0.017	12.462	0.026	0.026	0.000	0.000	0.000	0.000
77	B	104	VAL	0	0.000	0.009	9.127	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	105	GLN	0	-0.036	-0.018	12.425	-0.035	-0.035	0.000	0.000	0.000	0.000
79	B	106	ARG	1	0.909	0.942	12.214	0.138	0.138	0.000	0.000	0.000	0.000
80	B	107	ALA	0	0.006	-0.007	12.391	0.022	0.022	0.000	0.000	0.000	0.000
81	B	108	LEU	0	-0.044	-0.012	14.159	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	109	MET	0	-0.031	-0.011	15.546	0.010	0.010	0.000	0.000	0.000	0.000
83	B	110	LEU	0	0.011	0.007	18.393	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	111	GLY	0	0.000	0.002	21.567	0.008	0.008	0.000	0.000	0.000	0.000
85	B	112	ASP	-1	-0.915	-0.972	19.165	-0.025	-0.025	0.000	0.000	0.000	0.000
86	B	113	VAL	0	-0.047	-0.018	18.033	0.009	0.009	0.000	0.000	0.000	0.000
87	B	114	ALA	0	-0.011	-0.006	13.813	-0.014	-0.014	0.000	0.000	0.000	0.000
88	B	115	VAL	0	0.014	-0.002	15.806	0.027	0.027	0.000	0.000	0.000	0.000
89	B	116	VAL	0	0.004	-0.011	11.266	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	117	PRO	0	-0.003	0.013	14.487	0.023	0.023	0.000	0.000	0.000	0.000
91	B	118	VAL	0	-0.021	-0.014	12.933	0.016	0.016	0.000	0.000	0.000	0.000
92	B	119	SER	0	-0.004	-0.007	15.368	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	120	PHE	0	-0.006	-0.007	14.834	0.032	0.032	0.000	0.000	0.000	0.000
94	B	121	GLY	0	0.042	0.027	18.412	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	122	SER	0	-0.093	-0.050	20.413	-0.010	-0.010	0.000	0.000	0.000	0.000
96	B	123	GLN	0	-0.037	-0.031	22.033	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	124	ASP	-1	-0.981	-0.985	25.258	0.067	0.067	0.000	0.000	0.000	0.000
98	B	125	PRO	0	-0.018	-0.003	20.745	0.004	0.004	0.000	0.000	0.000	0.000
99	B	126	VAL	0	0.009	0.021	21.704	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	127	HIS	0	0.010	0.007	20.064	0.019	0.019	0.000	0.000	0.000	0.000
101	B	128	VAL	0	0.000	0.009	17.200	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	129	LEU	0	-0.031	-0.021	18.151	-0.002	-0.002	0.000	0.000	0.000	0.000
103	B	130	VAL	0	0.036	0.017	13.418	0.001	0.001	0.000	0.000	0.000	0.000
104	B	131	PHE	0	0.002	0.000	15.914	-0.024	-0.024	0.000	0.000	0.000	0.000
105	B	132	LEU	0	0.005	0.004	11.067	0.021	0.021	0.000	0.000	0.000	0.000
106	B	133	LYS	1	0.952	0.972	15.191	-0.052	-0.052	0.000	0.000	0.000	0.000
107	B	134	ARG	1	0.856	0.923	12.246	0.138	0.138	0.000	0.000	0.000	0.000
108	B	135	VAL	0	0.005	0.012	14.695	-0.008	-0.008	0.000	0.000	0.000	0.000
109	B	136	ASP	-1	-0.840	-0.918	14.906	0.045	0.045	0.000	0.000	0.000	0.000
110	B	137	ALA	0	-0.044	-0.023	11.653	-0.027	-0.027	0.000	0.000	0.000	0.000
111	B	138	THR	0	-0.049	-0.024	10.146	-0.030	-0.030	0.000	0.000	0.000	0.000
112	B	139	TRP	0	-0.005	-0.003	8.708	-0.020	-0.020	0.000	0.000	0.000	0.000
113	B	140	LYS	1	0.894	0.971	11.385	-0.097	-0.097	0.000	0.000	0.000	0.000
114	B	141	ILE	0	0.060	0.012	12.953	-0.040	-0.040	0.000	0.000	0.000	0.000
115	B	142	ILE	0	-0.046	-0.029	15.753	-0.013	-0.013	0.000	0.000	0.000	0.000
116	B	143	LYS	1	0.907	0.953	18.761	-0.074	-0.074	0.000	0.000	0.000	0.000
117	B	144	ILE	0	-0.010	0.014	17.174	0.012	0.012	0.000	0.000	0.000	0.000
118	B	145	ASP	-1	-0.931	-0.963	20.172	0.060	0.060	0.000	0.000	0.000	0.000
119	B	146	ASP	-1	-0.833	-0.903	21.791	0.086	0.086	0.000	0.000	0.000	0.000
120	B	147	THR	0	-0.055	-0.040	23.481	-0.008	-0.008	0.000	0.000	0.000	0.000
121	B	148	TRP	0	-0.070	-0.037	26.058	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	149	GLU	-1	-0.970	-0.981	29.516	0.034	0.034	0.000	0.000	0.000	0.000
123	B	150	TYR	0	-0.060	-0.035	32.339	0.002	0.002	0.000	0.000	0.000	0.000
124	B	151	ARG	0	0.020	0.025	32.076	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:28:ACE )