FMO DATABASE

FMODB ID: 982J2

Calculation Name: 2HY5-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HY5

Chain ID: B

ChEMBL ID:

UniProt ID: O87896

Base Structure: X-ray

Registration Date: 2023-09-23

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	132
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1200764.518346
FMO2-HF: Nuclear repulsion	1147229.943993
FMO2-HF: Total energy	-53534.574352
FMO2-MP2: Total energy	-53689.635401

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:205:VAL)

Summations of interaction energy for fragment #1(B:205:VAL)

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.
-11.797	-10.437	10.931	-5.634	-6.657	-0.04

Interaction energy analysis for fragmet #1(B:205:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.038

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	207	LYS	1	0.821	0.880	3.878	-0.190	1.858	-0.010	-1.070	-0.968	0.003
4	B	208	PHE	0	-0.044	-0.043	6.508	-0.332	-0.332	0.000	0.000	0.000	0.000
5	B	209	MET	0	0.070	0.047	8.702	0.121	0.121	0.000	0.000	0.000	0.000
6	B	210	TYR	0	-0.052	-0.038	10.650	-0.072	-0.072	0.000	0.000	0.000	0.000
7	B	211	LEU	0	-0.004	-0.002	14.938	0.025	0.025	0.000	0.000	0.000	0.000
8	B	212	ASN	0	0.008	0.011	18.405	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	213	ARG	1	0.857	0.904	21.471	0.033	0.033	0.000	0.000	0.000	0.000
10	B	214	LYS	1	0.883	0.947	24.840	0.046	0.046	0.000	0.000	0.000	0.000
11	B	215	ALA	0	0.104	0.064	26.825	0.000	0.000	0.000	0.000	0.000	0.000
12	B	216	PRO	0	0.037	0.021	28.024	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	217	TYR	0	-0.046	-0.036	29.268	0.001	0.001	0.000	0.000	0.000	0.000
14	B	218	GLY	0	-0.027	-0.016	31.810	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	219	THR	0	-0.060	-0.038	28.936	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	220	ILE	0	0.032	0.015	26.929	0.002	0.002	0.000	0.000	0.000	0.000
17	B	221	TYR	0	0.021	-0.004	24.420	0.000	0.000	0.000	0.000	0.000	0.000
18	B	222	ALA	0	0.012	0.025	23.184	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	223	TRP	0	-0.035	-0.001	23.052	0.003	0.003	0.000	0.000	0.000	0.000
20	B	224	GLU	-1	-0.907	-0.977	22.212	-0.086	-0.086	0.000	0.000	0.000	0.000
21	B	225	ALA	0	-0.003	-0.006	19.087	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	226	LEU	0	-0.004	0.001	17.779	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	227	GLU	-1	-0.865	-0.939	18.011	-0.106	-0.106	0.000	0.000	0.000	0.000
24	B	228	VAL	0	-0.037	-0.026	14.145	-0.020	-0.020	0.000	0.000	0.000	0.000
25	B	229	VAL	0	0.002	0.017	13.630	-0.041	-0.041	0.000	0.000	0.000	0.000
26	B	230	LEU	0	-0.035	-0.013	13.473	-0.014	-0.014	0.000	0.000	0.000	0.000
27	B	231	ILE	0	-0.052	-0.032	13.647	-0.017	-0.017	0.000	0.000	0.000	0.000
28	B	232	GLY	0	0.001	-0.006	10.649	-0.056	-0.056	0.000	0.000	0.000	0.000
29	B	233	ALA	0	0.047	0.026	9.105	-0.113	-0.113	0.000	0.000	0.000	0.000
30	B	234	ALA	0	-0.057	-0.019	9.666	-0.039	-0.039	0.000	0.000	0.000	0.000
31	B	235	PHE	0	-0.111	-0.050	6.841	0.039	0.039	0.000	0.000	0.000	0.000
32	B	236	ASP	-1	-0.884	-0.934	4.671	-3.359	-3.186	-0.001	-0.018	-0.154	0.000
33	B	237	GLN	0	-0.039	-0.010	1.954	-7.134	-8.218	10.934	-4.614	-5.236	-0.043
34	B	238	ASP	-1	-0.837	-0.905	3.468	0.538	0.761	0.008	0.068	-0.299	0.000
35	B	239	VAL	0	0.001	-0.010	5.935	-0.626	-0.626	0.000	0.000	0.000	0.000
36	B	240	CYM	-1	-0.852	-0.861	9.024	0.159	0.159	0.000	0.000	0.000	0.000
37	B	241	VAL	0	-0.016	-0.019	12.564	-0.063	-0.063	0.000	0.000	0.000	0.000
38	B	242	LEU	0	0.011	0.019	15.793	0.012	0.012	0.000	0.000	0.000	0.000
39	B	243	PHE	0	-0.054	-0.032	18.488	-0.020	-0.020	0.000	0.000	0.000	0.000
40	B	244	LEU	0	0.044	0.012	22.016	0.006	0.006	0.000	0.000	0.000	0.000
41	B	245	ASP	-1	-0.757	-0.885	24.289	-0.019	-0.019	0.000	0.000	0.000	0.000
42	B	246	ASP	-1	-0.844	-0.937	27.828	-0.014	-0.014	0.000	0.000	0.000	0.000
43	B	247	GLY	0	-0.048	-0.007	24.741	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	248	VAL	0	-0.003	-0.001	25.606	0.000	0.000	0.000	0.000	0.000	0.000
45	B	249	TYR	0	0.013	0.003	26.880	0.001	0.001	0.000	0.000	0.000	0.000
46	B	250	GLN	0	-0.095	-0.046	23.409	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	251	LEU	0	0.051	0.040	22.483	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	252	THR	0	-0.032	-0.005	26.578	0.003	0.003	0.000	0.000	0.000	0.000
49	B	253	ARG	1	0.786	0.860	30.443	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	254	GLY	0	-0.019	-0.017	32.002	0.000	0.000	0.000	0.000	0.000	0.000
51	B	255	GLN	0	-0.009	0.008	28.784	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	256	ASP	-1	-0.802	-0.897	34.216	-0.019	-0.019	0.000	0.000	0.000	0.000
53	B	257	THR	0	-0.001	-0.016	33.668	0.001	0.001	0.000	0.000	0.000	0.000
54	B	258	LYS	1	0.824	0.891	37.052	0.017	0.017	0.000	0.000	0.000	0.000
55	B	259	GLY	0	-0.020	-0.009	40.226	0.000	0.000	0.000	0.000	0.000	0.000
56	B	260	ILE	0	-0.015	-0.008	35.729	0.000	0.000	0.000	0.000	0.000	0.000
57	B	261	GLY	0	-0.019	0.001	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	262	MET	0	-0.006	0.016	32.600	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	263	LYS	1	0.945	0.980	27.622	0.055	0.055	0.000	0.000	0.000	0.000
60	B	264	ASN	0	0.020	0.010	31.370	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	265	PHE	0	-0.010	-0.011	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	266	SER	0	0.034	0.019	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	267	PRO	0	-0.059	-0.049	26.444	0.003	0.003	0.000	0.000	0.000	0.000
64	B	268	THR	0	0.033	0.023	21.401	0.004	0.004	0.000	0.000	0.000	0.000
65	B	269	TYR	0	0.030	0.007	21.378	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	270	ARG	1	0.922	0.957	21.421	0.019	0.019	0.000	0.000	0.000	0.000
67	B	271	THR	0	0.010	0.016	21.235	0.005	0.005	0.000	0.000	0.000	0.000
68	B	272	LEU	0	-0.031	-0.021	16.477	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	273	GLY	0	0.039	0.033	16.504	0.006	0.006	0.000	0.000	0.000	0.000
70	B	274	ASP	-1	-0.906	-0.958	16.905	-0.017	-0.017	0.000	0.000	0.000	0.000
71	B	275	TYR	0	-0.109	-0.059	14.577	-0.026	-0.026	0.000	0.000	0.000	0.000
72	B	276	GLU	-1	-0.887	-0.937	10.260	-0.068	-0.068	0.000	0.000	0.000	0.000
73	B	277	VAL	0	-0.030	-0.015	12.284	0.073	0.073	0.000	0.000	0.000	0.000
74	B	278	ARG	1	0.764	0.863	12.797	-0.166	-0.166	0.000	0.000	0.000	0.000
75	B	279	ARG	1	0.829	0.903	13.358	-0.196	-0.196	0.000	0.000	0.000	0.000
76	B	280	ILE	0	0.045	0.022	15.095	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	281	TYR	0	0.069	0.035	14.308	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	282	VAL	0	-0.004	-0.021	19.506	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	283	ASP	-1	-0.753	-0.847	23.045	0.017	0.017	0.000	0.000	0.000	0.000
80	B	284	ARG	1	0.809	0.847	25.141	-0.024	-0.024	0.000	0.000	0.000	0.000
81	B	285	ASP	-1	-0.844	-0.887	28.365	0.015	0.015	0.000	0.000	0.000	0.000
82	B	286	SER	0	-0.056	-0.068	27.604	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	287	LEU	0	0.005	0.008	27.670	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	288	GLU	-1	-0.803	-0.860	30.870	0.012	0.012	0.000	0.000	0.000	0.000
85	B	289	ALA	0	-0.062	-0.036	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	290	ARG	1	0.704	0.850	30.697	0.005	0.005	0.000	0.000	0.000	0.000
87	B	291	GLY	0	-0.052	-0.016	34.943	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	292	LEU	0	-0.065	-0.023	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	293	THR	0	-0.037	-0.045	32.726	0.002	0.002	0.000	0.000	0.000	0.000
90	B	294	GLN	0	0.016	-0.019	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	295	ASP	-1	-0.899	-0.943	30.145	0.015	0.015	0.000	0.000	0.000	0.000
92	B	296	ASP	-1	-0.862	-0.907	32.704	0.003	0.003	0.000	0.000	0.000	0.000
93	B	297	LEU	0	-0.044	-0.025	26.443	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	298	VAL	0	-0.088	-0.046	25.626	0.000	0.000	0.000	0.000	0.000	0.000
95	B	299	GLU	-1	-0.814	-0.869	26.340	0.013	0.013	0.000	0.000	0.000	0.000
96	B	300	ILE	0	-0.084	-0.050	20.262	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	301	ALA	0	0.049	0.038	22.139	0.009	0.009	0.000	0.000	0.000	0.000
98	B	302	PHE	0	-0.014	-0.025	14.398	0.003	0.003	0.000	0.000	0.000	0.000
99	B	303	GLU	-1	-0.949	-0.967	19.358	0.009	0.009	0.000	0.000	0.000	0.000
100	B	304	ASP	-1	-0.833	-0.910	15.351	0.060	0.060	0.000	0.000	0.000	0.000
101	B	305	MET	0	-0.037	-0.020	18.342	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	306	GLU	-1	-1.018	-1.001	14.857	0.020	0.020	0.000	0.000	0.000	0.000
103	B	307	THR	0	-0.097	-0.071	16.499	0.009	0.009	0.000	0.000	0.000	0.000
104	B	308	GLU	-1	-0.990	-0.977	18.755	0.034	0.034	0.000	0.000	0.000	0.000
105	B	309	GLU	-1	-0.819	-0.870	16.682	0.144	0.144	0.000	0.000	0.000	0.000
106	B	310	GLU	-1	-0.918	-0.969	21.149	0.023	0.023	0.000	0.000	0.000	0.000
107	B	311	PHE	0	-0.075	-0.041	19.939	0.005	0.005	0.000	0.000	0.000	0.000
108	B	312	ASP	-1	-0.886	-0.946	23.658	0.025	0.025	0.000	0.000	0.000	0.000
109	B	313	ASN	0	-0.027	-0.040	24.101	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	314	ILE	0	0.022	0.025	18.276	0.006	0.006	0.000	0.000	0.000	0.000
111	B	315	VAL	0	-0.050	-0.015	20.010	0.007	0.007	0.000	0.000	0.000	0.000
112	B	316	GLU	-1	-0.845	-0.913	18.905	0.115	0.115	0.000	0.000	0.000	0.000
113	B	317	VAL	0	-0.027	-0.017	22.167	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	318	ILE	0	-0.030	-0.003	19.932	0.005	0.005	0.000	0.000	0.000	0.000
115	B	319	ASP	-1	-0.834	-0.919	24.120	0.039	0.039	0.000	0.000	0.000	0.000
116	B	320	SER	0	0.043	-0.009	24.036	0.004	0.004	0.000	0.000	0.000	0.000
117	B	321	ALA	0	-0.047	-0.003	24.370	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	322	ARG	1	0.816	0.867	15.501	-0.123	-0.123	0.000	0.000	0.000	0.000
119	B	323	VAL	0	0.005	-0.002	19.626	0.005	0.005	0.000	0.000	0.000	0.000
120	B	324	SER	0	-0.048	-0.043	19.496	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	325	GLU	-1	-0.935	-0.939	17.510	0.077	0.077	0.000	0.000	0.000	0.000
122	B	326	LEU	0	0.047	0.025	14.459	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	327	MET	0	-0.079	-0.042	14.671	-0.012	-0.012	0.000	0.000	0.000	0.000
124	B	328	ASN	0	-0.112	-0.063	15.606	-0.026	-0.026	0.000	0.000	0.000	0.000
125	B	329	GLU	-1	-0.843	-0.896	11.902	0.160	0.160	0.000	0.000	0.000	0.000
126	B	330	SER	0	-0.024	-0.011	10.486	0.008	0.008	0.000	0.000	0.000	0.000
127	B	331	ASP	-1	-0.861	-0.905	6.407	-0.740	-0.740	0.000	0.000	0.000	0.000
128	B	332	ALA	0	-0.063	-0.039	9.384	0.011	0.011	0.000	0.000	0.000	0.000
129	B	333	VAL	0	0.047	0.019	11.561	0.030	0.030	0.000	0.000	0.000	0.000
130	B	334	PHE	0	-0.021	0.015	9.967	0.015	0.015	0.000	0.000	0.000	0.000
131	B	335	SER	0	0.011	-0.004	15.243	0.033	0.033	0.000	0.000	0.000	0.000
132	B	336	PHE	0	-0.026	-0.004	16.572	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:205:VAL)