FMO DATABASE

FMODB ID: LN689

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1199330.269733
FMO2-HF: Nuclear repulsion	1145796.035881
FMO2-HF: Total energy	-53534.233852
FMO2-MP2: Total energy	-53689.30068

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.
-12.034	-10.001	9.152	-5.539	-5.645	-0.044

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 : -0.081 / q_NPA : -0.049

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	0.872	0.932	3.798	-0.776	1.724	-0.026	-1.300	-1.173	0.003
4	B	208	PHE	0	-0.039	-0.039	6.614	-0.231	-0.231	0.000	0.000	0.000	0.000
5	B	209	MET	0	0.091	0.052	8.651	0.103	0.103	0.000	0.000	0.000	0.000
6	B	210	TYR	0	-0.025	-0.020	10.424	-0.049	-0.049	0.000	0.000	0.000	0.000
7	B	211	LEU	0	-0.001	0.000	14.863	0.024	0.024	0.000	0.000	0.000	0.000
8	B	212	ASN	0	0.008	0.009	18.212	-0.010	-0.010	0.000	0.000	0.000	0.000
9	B	213	ARG	1	0.863	0.899	21.142	0.042	0.042	0.000	0.000	0.000	0.000
10	B	214	LYS	1	0.880	0.954	24.537	0.052	0.052	0.000	0.000	0.000	0.000
11	B	215	ALA	0	0.102	0.058	26.604	0.000	0.000	0.000	0.000	0.000	0.000
12	B	216	PRO	0	0.024	0.007	27.856	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	217	TYR	0	-0.041	-0.041	29.194	0.002	0.002	0.000	0.000	0.000	0.000
14	B	218	GLY	0	-0.028	0.006	31.763	0.000	0.000	0.000	0.000	0.000	0.000
15	B	219	THR	0	-0.060	-0.041	29.140	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	220	ILE	0	0.043	0.016	26.589	0.003	0.003	0.000	0.000	0.000	0.000
17	B	221	TYR	0	-0.014	-0.018	24.190	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	222	ALA	0	0.027	0.031	23.008	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	223	TRP	0	0.004	0.006	22.745	0.000	0.000	0.000	0.000	0.000	0.000
20	B	224	GLU	-1	-0.888	-0.968	22.434	-0.081	-0.081	0.000	0.000	0.000	0.000
21	B	225	ALA	0	-0.016	0.005	19.251	-0.013	-0.013	0.000	0.000	0.000	0.000
22	B	226	LEU	0	-0.029	-0.021	17.908	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	227	GLU	-1	-0.895	-0.956	18.125	-0.097	-0.097	0.000	0.000	0.000	0.000
24	B	228	VAL	0	-0.060	-0.030	13.789	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	229	VAL	0	-0.016	0.002	13.473	-0.033	-0.033	0.000	0.000	0.000	0.000
26	B	230	LEU	0	-0.004	0.005	13.350	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	231	ILE	0	-0.055	-0.028	13.661	-0.014	-0.014	0.000	0.000	0.000	0.000
28	B	232	GLY	0	-0.020	-0.024	10.576	-0.047	-0.047	0.000	0.000	0.000	0.000
29	B	233	ALA	0	0.041	0.031	9.118	-0.088	-0.088	0.000	0.000	0.000	0.000
30	B	234	ALA	0	-0.027	-0.012	9.802	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	235	PHE	0	-0.134	-0.060	6.633	0.010	0.010	0.000	0.000	0.000	0.000
32	B	236	ASP	-1	-0.871	-0.916	5.309	-2.105	-2.105	0.000	0.000	0.000	0.000
33	B	237	GLN	0	-0.045	-0.019	1.939	-7.992	-8.726	9.177	-4.203	-4.241	-0.047
34	B	238	ASP	-1	-0.835	-0.901	3.854	0.549	0.842	0.002	-0.035	-0.260	0.000
35	B	239	VAL	0	-0.010	-0.020	5.881	-0.621	-0.647	-0.001	-0.001	0.029	0.000
36	B	240	CYM	-1	-0.858	-0.898	8.999	0.088	0.088	0.000	0.000	0.000	0.000
37	B	241	VAL	0	-0.034	-0.011	12.532	-0.055	-0.055	0.000	0.000	0.000	0.000
38	B	242	LEU	0	0.014	0.019	15.602	0.013	0.013	0.000	0.000	0.000	0.000
39	B	243	PHE	0	-0.055	-0.029	18.469	-0.015	-0.015	0.000	0.000	0.000	0.000
40	B	244	LEU	0	0.040	0.006	22.019	0.005	0.005	0.000	0.000	0.000	0.000
41	B	245	ASP	-1	-0.787	-0.889	24.285	-0.027	-0.027	0.000	0.000	0.000	0.000
42	B	246	ASP	-1	-0.835	-0.932	27.814	-0.019	-0.019	0.000	0.000	0.000	0.000
43	B	247	GLY	0	-0.047	-0.008	24.614	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	248	VAL	0	0.001	-0.001	25.336	0.000	0.000	0.000	0.000	0.000	0.000
45	B	249	TYR	0	0.006	-0.002	26.728	0.001	0.001	0.000	0.000	0.000	0.000
46	B	250	GLN	0	-0.106	-0.060	23.169	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	251	LEU	0	0.006	0.017	22.526	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	252	THR	0	0.001	0.025	26.721	0.003	0.003	0.000	0.000	0.000	0.000
49	B	253	ARG	1	0.789	0.866	30.335	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	254	GLY	0	-0.025	-0.017	32.042	0.000	0.000	0.000	0.000	0.000	0.000
51	B	255	GLN	0	0.012	0.025	28.976	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	256	ASP	-1	-0.813	-0.910	34.239	-0.018	-0.018	0.000	0.000	0.000	0.000
53	B	257	THR	0	-0.008	-0.027	33.547	0.001	0.001	0.000	0.000	0.000	0.000
54	B	258	LYS	1	0.844	0.905	36.881	0.017	0.017	0.000	0.000	0.000	0.000
55	B	259	GLY	0	-0.023	-0.005	39.969	0.000	0.000	0.000	0.000	0.000	0.000
56	B	260	ILE	0	-0.014	-0.012	35.408	0.000	0.000	0.000	0.000	0.000	0.000
57	B	261	GLY	0	-0.019	0.006	39.163	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	262	MET	0	0.005	0.016	32.514	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	263	LYS	1	0.977	1.001	28.050	0.049	0.049	0.000	0.000	0.000	0.000
60	B	264	ASN	0	0.032	0.023	31.354	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	265	PHE	0	-0.014	-0.018	25.603	0.000	0.000	0.000	0.000	0.000	0.000
62	B	266	SER	0	0.027	0.006	26.350	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	267	PRO	0	-0.049	-0.050	26.288	0.002	0.002	0.000	0.000	0.000	0.000
64	B	268	THR	0	0.041	0.032	21.522	0.003	0.003	0.000	0.000	0.000	0.000
65	B	269	TYR	0	0.040	0.021	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	270	ARG	1	0.898	0.952	21.629	0.020	0.020	0.000	0.000	0.000	0.000
67	B	271	THR	0	-0.028	-0.013	21.609	0.001	0.001	0.000	0.000	0.000	0.000
68	B	272	LEU	0	-0.011	-0.005	16.432	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	273	GLY	0	0.031	0.030	16.487	0.003	0.003	0.000	0.000	0.000	0.000
70	B	274	ASP	-1	-0.891	-0.950	17.026	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	275	TYR	0	-0.150	-0.084	14.627	-0.019	-0.019	0.000	0.000	0.000	0.000
72	B	276	GLU	-1	-0.885	-0.939	10.145	-0.018	-0.018	0.000	0.000	0.000	0.000
73	B	277	VAL	0	-0.053	-0.016	12.122	0.063	0.063	0.000	0.000	0.000	0.000
74	B	278	ARG	1	0.821	0.894	12.889	-0.142	-0.142	0.000	0.000	0.000	0.000
75	B	279	ARG	1	0.868	0.938	12.985	-0.159	-0.159	0.000	0.000	0.000	0.000
76	B	280	ILE	0	0.045	0.027	14.907	-0.019	-0.019	0.000	0.000	0.000	0.000
77	B	281	TYR	0	0.048	0.014	14.670	0.002	0.002	0.000	0.000	0.000	0.000
78	B	282	VAL	0	-0.005	-0.018	19.803	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	283	ASP	-1	-0.751	-0.853	23.262	0.002	0.002	0.000	0.000	0.000	0.000
80	B	284	ARG	1	0.853	0.896	25.147	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	285	ASP	-1	-0.845	-0.901	28.361	0.003	0.003	0.000	0.000	0.000	0.000
82	B	286	SER	0	-0.041	-0.059	27.706	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	287	LEU	0	-0.004	0.001	27.756	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	288	GLU	-1	-0.841	-0.898	30.965	0.003	0.003	0.000	0.000	0.000	0.000
85	B	289	ALA	0	-0.059	-0.024	33.165	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	290	ARG	1	0.730	0.864	30.869	0.013	0.013	0.000	0.000	0.000	0.000
87	B	291	GLY	0	-0.047	-0.017	35.080	0.000	0.000	0.000	0.000	0.000	0.000
88	B	292	LEU	0	-0.062	-0.023	31.590	0.000	0.000	0.000	0.000	0.000	0.000
89	B	293	THR	0	-0.035	-0.032	32.870	0.002	0.002	0.000	0.000	0.000	0.000
90	B	294	GLN	0	0.008	-0.018	25.604	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	295	ASP	-1	-0.906	-0.946	30.464	0.007	0.007	0.000	0.000	0.000	0.000
92	B	296	ASP	-1	-0.889	-0.936	32.745	-0.003	-0.003	0.000	0.000	0.000	0.000
93	B	297	LEU	0	-0.040	-0.031	26.561	-0.003	-0.003	0.000	0.000	0.000	0.000
94	B	298	VAL	0	-0.085	-0.032	25.604	0.001	0.001	0.000	0.000	0.000	0.000
95	B	299	GLU	-1	-0.843	-0.893	26.238	0.007	0.007	0.000	0.000	0.000	0.000
96	B	300	ILE	0	-0.072	-0.053	20.224	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	301	ALA	0	0.056	0.041	22.349	0.007	0.007	0.000	0.000	0.000	0.000
98	B	302	PHE	0	-0.009	-0.023	14.448	0.000	0.000	0.000	0.000	0.000	0.000
99	B	303	GLU	-1	-0.942	-0.959	19.516	0.009	0.009	0.000	0.000	0.000	0.000
100	B	304	ASP	-1	-0.840	-0.907	15.134	0.059	0.059	0.000	0.000	0.000	0.000
101	B	305	MET	0	-0.035	-0.030	18.282	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	306	GLU	-1	-1.016	-0.994	15.208	0.030	0.030	0.000	0.000	0.000	0.000
103	B	307	THR	0	-0.094	-0.068	16.879	0.006	0.006	0.000	0.000	0.000	0.000
104	B	308	GLU	-1	-0.976	-0.976	19.037	0.027	0.027	0.000	0.000	0.000	0.000
105	B	309	GLU	-1	-0.835	-0.884	16.557	0.121	0.121	0.000	0.000	0.000	0.000
106	B	310	GLU	-1	-0.898	-0.960	21.205	0.018	0.018	0.000	0.000	0.000	0.000
107	B	311	PHE	0	-0.093	-0.045	20.053	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	312	ASP	-1	-0.877	-0.943	23.687	0.018	0.018	0.000	0.000	0.000	0.000
109	B	313	ASN	0	-0.025	-0.042	24.141	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	314	ILE	0	0.012	0.014	18.368	0.004	0.004	0.000	0.000	0.000	0.000
111	B	315	VAL	0	-0.067	-0.019	20.371	0.005	0.005	0.000	0.000	0.000	0.000
112	B	316	GLU	-1	-0.875	-0.939	19.492	0.071	0.071	0.000	0.000	0.000	0.000
113	B	317	VAL	0	-0.028	-0.019	22.414	-0.004	-0.004	0.000	0.000	0.000	0.000
114	B	318	ILE	0	-0.020	-0.005	20.045	0.004	0.004	0.000	0.000	0.000	0.000
115	B	319	ASP	-1	-0.851	-0.930	24.234	0.018	0.018	0.000	0.000	0.000	0.000
116	B	320	SER	0	0.061	-0.003	24.313	0.002	0.002	0.000	0.000	0.000	0.000
117	B	321	ALA	0	-0.049	-0.013	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
118	B	322	ARG	1	0.853	0.904	15.162	-0.073	-0.073	0.000	0.000	0.000	0.000
119	B	323	VAL	0	0.011	0.005	19.578	0.001	0.001	0.000	0.000	0.000	0.000
120	B	324	SER	0	-0.039	-0.035	19.297	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	325	GLU	-1	-0.928	-0.934	17.097	0.041	0.041	0.000	0.000	0.000	0.000
122	B	326	LEU	0	0.045	0.026	14.659	-0.003	-0.003	0.000	0.000	0.000	0.000
123	B	327	MET	0	-0.070	-0.041	14.419	-0.017	-0.017	0.000	0.000	0.000	0.000
124	B	328	ASN	0	-0.125	-0.076	14.935	-0.023	-0.023	0.000	0.000	0.000	0.000
125	B	329	GLU	-1	-0.856	-0.906	11.549	0.079	0.079	0.000	0.000	0.000	0.000
126	B	330	SER	0	-0.052	-0.023	10.220	-0.034	-0.034	0.000	0.000	0.000	0.000
127	B	331	ASP	-1	-0.842	-0.896	6.035	-0.799	-0.799	0.000	0.000	0.000	0.000
128	B	332	ALA	0	-0.082	-0.057	9.175	0.031	0.031	0.000	0.000	0.000	0.000
129	B	333	VAL	0	0.018	0.012	11.187	0.017	0.017	0.000	0.000	0.000	0.000
130	B	334	PHE	0	-0.041	0.003	9.997	0.017	0.017	0.000	0.000	0.000	0.000
131	B	335	SER	0	0.010	-0.005	15.222	0.029	0.029	0.000	0.000	0.000	0.000
132	B	336	PHE	0	0.005	-0.001	16.315	0.006	0.006	0.000	0.000	0.000	0.000

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