FMO DATABASE

FMODB ID: JQ329

Calculation Name: 1BHD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BHD

Chain ID: A

ChEMBL ID:

UniProt ID: P46939

Base Structure: X-ray

Registration Date: 2023-09-21

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-917948.743417
FMO2-HF: Nuclear repulsion	874649.78778
FMO2-HF: Total energy	-43298.955637
FMO2-MP2: Total energy	-43427.792022

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:147:LEU)

Summations of interaction energy for fragment #1(A:147:LEU)

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.
-7.884	-7.52	10.482	-3.775	-7.073	-0.023

Interaction energy analysis for fragmet #1(A:147:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.004

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	149	GLN	0	0.019	0.030	3.400	-1.255	0.334	-0.032	-0.340	-1.217	0.002
4	A	150	THR	0	0.020	0.014	6.157	-0.147	-0.147	0.000	0.000	0.000	0.000
5	A	151	ASN	0	0.059	0.004	7.896	0.103	0.103	0.000	0.000	0.000	0.000
6	A	152	SER	0	0.011	0.013	10.145	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	153	GLU	-1	-0.805	-0.916	5.495	1.601	1.601	0.000	0.000	0.000	0.000
8	A	154	LYS	1	0.976	0.971	5.371	-0.245	-0.245	0.000	0.000	0.000	0.000
9	A	155	ILE	0	-0.025	-0.005	6.435	-0.057	-0.057	0.000	0.000	0.000	0.000
10	A	156	LEU	0	0.049	0.033	8.849	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	157	LEU	0	0.012	0.018	2.003	1.789	-2.705	8.882	-1.543	-2.846	-0.008
12	A	158	SER	0	-0.035	-0.029	6.016	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	159	TRP	0	0.055	0.043	7.375	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	160	VAL	0	0.072	0.049	8.506	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	161	ARG	1	0.861	0.926	4.887	0.279	0.279	0.000	0.000	0.000	0.000
16	A	162	GLN	0	-0.039	-0.028	9.081	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	163	THR	0	-0.039	-0.028	11.971	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	164	THR	0	-0.039	-0.043	11.370	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	165	ARG	1	0.956	0.998	13.030	0.064	0.064	0.000	0.000	0.000	0.000
20	A	166	PRO	0	-0.042	-0.036	13.923	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	167	TYR	0	-0.036	-0.029	16.037	0.004	0.004	0.000	0.000	0.000	0.000
22	A	168	SER	0	0.012	-0.005	16.216	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	169	GLN	0	-0.003	-0.006	16.403	0.020	0.020	0.000	0.000	0.000	0.000
24	A	170	VAL	0	0.029	0.033	12.546	0.011	0.011	0.000	0.000	0.000	0.000
25	A	171	ASN	0	-0.018	-0.025	8.533	-0.062	-0.062	0.000	0.000	0.000	0.000
26	A	172	VAL	0	0.021	0.021	6.560	-0.090	-0.090	0.000	0.000	0.000	0.000
27	A	173	LEU	0	-0.004	-0.003	4.416	-0.244	-0.036	-0.001	-0.039	-0.168	0.000
28	A	174	ASN	0	-0.002	0.006	2.363	-5.760	-2.960	1.618	-1.827	-2.591	-0.017
29	A	175	PHE	0	0.037	0.015	3.653	-1.355	-1.094	0.015	-0.026	-0.251	0.000
30	A	176	THR	0	0.056	0.025	6.706	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	177	THR	0	0.095	0.034	8.149	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	178	SER	0	-0.052	-0.022	7.083	-0.165	-0.165	0.000	0.000	0.000	0.000
33	A	179	TRP	0	0.013	-0.013	7.777	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	180	THR	0	-0.003	0.008	11.765	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	181	ASP	-1	-0.831	-0.911	14.281	0.046	0.046	0.000	0.000	0.000	0.000
36	A	182	GLY	0	0.063	0.029	15.577	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	183	LEU	0	-0.036	-0.016	15.943	0.001	0.001	0.000	0.000	0.000	0.000
38	A	184	ALA	0	0.018	0.012	11.982	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	185	PHE	0	0.072	0.023	13.991	0.003	0.003	0.000	0.000	0.000	0.000
40	A	186	ASN	0	-0.029	-0.010	15.961	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	187	ALA	0	0.009	-0.001	15.478	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	188	VAL	0	-0.025	-0.019	13.266	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	189	LEU	0	0.007	0.025	16.253	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	190	HIS	0	-0.033	0.012	19.859	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	191	ARG	1	0.858	0.936	16.470	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	192	HIS	0	-0.014	-0.013	16.933	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	193	LYS	1	0.850	0.914	21.805	-0.063	-0.063	0.000	0.000	0.000	0.000
48	A	194	PRO	0	0.050	0.024	23.882	0.001	0.001	0.000	0.000	0.000	0.000
49	A	195	ASP	-1	-0.885	-0.919	25.500	0.044	0.044	0.000	0.000	0.000	0.000
50	A	196	LEU	0	0.000	0.013	24.859	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	197	PHE	0	-0.064	-0.054	21.777	0.001	0.001	0.000	0.000	0.000	0.000
52	A	198	SER	0	-0.005	0.018	27.168	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	199	TRP	0	0.100	0.028	18.191	0.009	0.009	0.000	0.000	0.000	0.000
54	A	200	ASP	-1	-0.827	-0.893	24.623	0.006	0.006	0.000	0.000	0.000	0.000
55	A	201	LYS	1	0.874	0.938	26.890	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	202	VAL	0	0.007	-0.002	21.515	0.002	0.002	0.000	0.000	0.000	0.000
57	A	203	VAL	0	-0.002	-0.006	21.798	0.003	0.003	0.000	0.000	0.000	0.000
58	A	204	LYS	1	0.846	0.909	23.658	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	205	MET	0	-0.035	0.023	24.552	0.003	0.003	0.000	0.000	0.000	0.000
60	A	206	SER	0	-0.005	0.005	24.055	0.000	0.000	0.000	0.000	0.000	0.000
61	A	207	PRO	0	0.024	-0.019	19.031	0.007	0.007	0.000	0.000	0.000	0.000
62	A	208	ILE	0	0.076	0.043	20.901	0.016	0.016	0.000	0.000	0.000	0.000
63	A	209	GLU	-1	-0.833	-0.908	22.867	0.060	0.060	0.000	0.000	0.000	0.000
64	A	210	ARG	1	0.791	0.876	19.307	-0.046	-0.046	0.000	0.000	0.000	0.000
65	A	211	LEU	0	-0.002	0.003	16.742	0.007	0.007	0.000	0.000	0.000	0.000
66	A	212	GLU	-1	-0.844	-0.905	20.709	0.127	0.127	0.000	0.000	0.000	0.000
67	A	213	HIS	0	0.002	-0.024	23.297	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	214	ALA	0	-0.036	-0.017	19.844	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	215	PHE	0	0.060	0.012	17.769	0.003	0.003	0.000	0.000	0.000	0.000
70	A	216	SER	0	0.010	0.001	22.732	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	217	LYS	1	0.900	0.964	24.142	-0.082	-0.082	0.000	0.000	0.000	0.000
72	A	218	ALA	0	0.029	0.017	21.707	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	219	GLN	0	0.067	0.042	23.799	0.003	0.003	0.000	0.000	0.000	0.000
74	A	220	THR	0	-0.052	-0.049	26.722	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	221	TYR	0	-0.096	-0.057	26.677	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	222	LEU	0	-0.037	-0.006	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	223	GLY	0	0.012	0.028	26.209	0.002	0.002	0.000	0.000	0.000	0.000
78	A	224	ILE	0	-0.066	-0.039	21.143	0.003	0.003	0.000	0.000	0.000	0.000
79	A	225	GLU	-1	-0.956	-0.973	24.199	0.162	0.162	0.000	0.000	0.000	0.000
80	A	226	LYS	1	0.855	0.929	23.186	-0.106	-0.106	0.000	0.000	0.000	0.000
81	A	227	LEU	0	0.012	0.004	18.188	0.002	0.002	0.000	0.000	0.000	0.000
82	A	228	LEU	0	-0.072	-0.035	16.055	0.024	0.024	0.000	0.000	0.000	0.000
83	A	229	ASP	-1	-0.823	-0.894	20.224	0.140	0.140	0.000	0.000	0.000	0.000
84	A	230	PRO	0	-0.001	-0.013	20.533	0.018	0.018	0.000	0.000	0.000	0.000
85	A	231	GLU	-1	-0.914	-0.965	20.177	0.133	0.133	0.000	0.000	0.000	0.000
86	A	232	ASP	-1	-0.894	-0.948	18.891	0.212	0.212	0.000	0.000	0.000	0.000
87	A	233	VAL	0	-0.123	-0.061	14.750	0.051	0.051	0.000	0.000	0.000	0.000
88	A	234	ALA	0	0.008	-0.016	16.083	0.005	0.005	0.000	0.000	0.000	0.000
89	A	235	VAL	0	-0.051	-0.018	18.498	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	236	ARG	1	0.928	0.975	17.784	-0.192	-0.192	0.000	0.000	0.000	0.000
91	A	237	LEU	0	-0.037	-0.013	10.504	0.023	0.023	0.000	0.000	0.000	0.000
92	A	238	PRO	0	0.010	0.017	11.694	0.029	0.029	0.000	0.000	0.000	0.000
93	A	239	ASP	-1	-0.792	-0.858	12.152	0.574	0.574	0.000	0.000	0.000	0.000
94	A	240	LYS	1	0.913	0.949	6.281	-1.491	-1.491	0.000	0.000	0.000	0.000
95	A	241	LYS	1	0.960	0.968	10.512	-0.410	-0.410	0.000	0.000	0.000	0.000
96	A	242	SER	0	0.018	-0.016	13.049	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	243	ILE	0	-0.009	0.009	10.311	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	244	ILE	0	-0.034	-0.026	8.244	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	245	MET	0	-0.021	0.017	12.000	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	246	TYR	0	0.064	0.029	15.644	-0.039	-0.039	0.000	0.000	0.000	0.000
101	A	247	LEU	0	-0.016	-0.019	10.132	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	248	THR	0	-0.036	-0.035	14.055	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	249	SER	0	-0.002	0.012	15.566	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	250	LEU	0	-0.010	-0.018	15.955	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	251	PHE	0	-0.062	-0.040	14.399	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	252	GLU	-1	-0.928	-0.970	16.794	0.215	0.215	0.000	0.000	0.000	0.000
107	A	253	VAL	0	-0.066	-0.013	19.980	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	254	LEU	0	-0.074	-0.033	17.823	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:147:LEU)