FMO DATABASE

FMODB ID: LNJ79

Calculation Name: 1BHD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-918817.606735
FMO2-HF: Nuclear repulsion	875517.353177
FMO2-HF: Total energy	-43300.253557
FMO2-MP2: Total energy	-43428.948622

3D Structure Molmil

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.
-5.507	0.664	2.563	-2.958	-5.776	-0.014

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 : 0.026 / q_NPA : 0.001

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	0.014	0.027	3.495	-0.565	1.083	-0.012	-0.614	-1.022	0.000
4	A	150	THR	0	0.013	-0.019	6.006	-0.379	-0.379	0.000	0.000	0.000	0.000
5	A	151	ASN	0	0.060	0.010	7.962	-0.222	-0.222	0.000	0.000	0.000	0.000
6	A	152	SER	0	0.054	0.027	10.094	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	153	GLU	-1	-0.731	-0.829	4.930	0.790	0.884	-0.001	-0.020	-0.072	0.000
8	A	154	LYS	1	0.909	0.952	5.883	-0.263	-0.263	0.000	0.000	0.000	0.000
9	A	155	ILE	0	-0.017	0.016	6.842	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	156	LEU	0	0.043	0.031	9.059	-0.053	-0.053	0.000	0.000	0.000	0.000
11	A	157	LEU	0	0.004	0.002	2.410	-0.820	-0.323	1.246	-0.369	-1.375	-0.002
12	A	158	SER	0	-0.042	-0.038	6.542	0.147	0.147	0.000	0.000	0.000	0.000
13	A	159	TRP	0	0.050	0.032	7.971	0.033	0.033	0.000	0.000	0.000	0.000
14	A	160	VAL	0	0.051	0.034	8.648	0.049	0.049	0.000	0.000	0.000	0.000
15	A	161	ARG	1	0.838	0.909	4.925	1.097	1.097	0.000	0.000	0.000	0.000
16	A	162	GLN	0	-0.032	-0.014	9.131	0.108	0.108	0.000	0.000	0.000	0.000
17	A	163	THR	0	-0.027	-0.012	12.273	0.071	0.071	0.000	0.000	0.000	0.000
18	A	164	THR	0	-0.014	-0.043	11.103	0.031	0.031	0.000	0.000	0.000	0.000
19	A	165	ARG	1	0.938	0.988	13.142	0.344	0.344	0.000	0.000	0.000	0.000
20	A	166	PRO	0	-0.031	-0.013	13.937	0.010	0.010	0.000	0.000	0.000	0.000
21	A	167	TYR	0	-0.015	-0.025	15.749	0.020	0.020	0.000	0.000	0.000	0.000
22	A	168	SER	0	0.007	-0.003	16.041	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	169	GLN	0	-0.019	-0.017	15.817	0.017	0.017	0.000	0.000	0.000	0.000
24	A	170	VAL	0	0.012	0.027	12.111	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	171	ASN	0	0.021	0.004	8.430	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	172	VAL	0	0.028	0.021	6.588	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	173	LEU	0	0.039	0.019	3.840	-0.320	-0.013	0.001	-0.052	-0.256	0.000
28	A	174	ASN	0	-0.042	-0.010	2.566	-4.677	-1.336	1.310	-1.971	-2.679	-0.012
29	A	175	PHE	0	0.046	0.023	3.426	0.416	0.700	0.019	0.068	-0.372	0.000
30	A	176	THR	0	0.060	0.026	5.709	0.292	0.292	0.000	0.000	0.000	0.000
31	A	177	THR	0	0.089	0.036	7.825	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	178	SER	0	-0.057	-0.030	6.471	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	179	TRP	0	0.003	-0.020	7.286	0.091	0.091	0.000	0.000	0.000	0.000
34	A	180	THR	0	-0.007	0.000	11.680	0.065	0.065	0.000	0.000	0.000	0.000
35	A	181	ASP	-1	-0.790	-0.894	14.097	-0.293	-0.293	0.000	0.000	0.000	0.000
36	A	182	GLY	0	0.061	0.035	15.485	0.031	0.031	0.000	0.000	0.000	0.000
37	A	183	LEU	0	-0.045	-0.015	16.125	0.006	0.006	0.000	0.000	0.000	0.000
38	A	184	ALA	0	-0.004	0.004	11.779	0.007	0.007	0.000	0.000	0.000	0.000
39	A	185	PHE	0	0.071	0.013	12.970	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	186	ASN	0	-0.059	-0.031	15.809	0.043	0.043	0.000	0.000	0.000	0.000
41	A	187	ALA	0	0.030	0.011	15.361	0.019	0.019	0.000	0.000	0.000	0.000
42	A	188	VAL	0	-0.036	-0.014	13.276	0.005	0.005	0.000	0.000	0.000	0.000
43	A	189	LEU	0	0.015	0.022	16.164	0.023	0.023	0.000	0.000	0.000	0.000
44	A	190	HIS	0	-0.017	0.008	19.925	0.000	0.000	0.000	0.000	0.000	0.000
45	A	191	ARG	1	0.873	0.937	16.171	0.295	0.295	0.000	0.000	0.000	0.000
46	A	192	HIS	0	-0.032	-0.025	16.969	0.015	0.015	0.000	0.000	0.000	0.000
47	A	193	LYS	1	0.818	0.892	21.931	0.142	0.142	0.000	0.000	0.000	0.000
48	A	194	PRO	0	0.047	0.024	23.436	0.003	0.003	0.000	0.000	0.000	0.000
49	A	195	ASP	-1	-0.837	-0.895	25.308	-0.122	-0.122	0.000	0.000	0.000	0.000
50	A	196	LEU	0	-0.018	0.009	24.693	0.008	0.008	0.000	0.000	0.000	0.000
51	A	197	PHE	0	0.000	-0.019	21.931	0.007	0.007	0.000	0.000	0.000	0.000
52	A	198	SER	0	0.023	0.025	26.829	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	199	TRP	0	0.079	0.022	17.830	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	200	ASP	-1	-0.800	-0.887	24.394	-0.133	-0.133	0.000	0.000	0.000	0.000
55	A	201	LYS	1	0.898	0.953	26.070	0.141	0.141	0.000	0.000	0.000	0.000
56	A	202	VAL	0	-0.008	-0.008	21.313	0.005	0.005	0.000	0.000	0.000	0.000
57	A	203	VAL	0	-0.038	-0.016	21.641	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	204	LYS	1	0.840	0.905	23.550	0.120	0.120	0.000	0.000	0.000	0.000
59	A	205	MET	0	-0.045	0.020	24.953	0.005	0.005	0.000	0.000	0.000	0.000
60	A	206	SER	0	0.003	-0.032	24.034	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	207	PRO	0	0.023	-0.009	18.891	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	208	ILE	0	0.041	0.029	20.603	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	209	GLU	-1	-0.794	-0.865	22.703	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	210	ARG	1	0.761	0.869	19.230	0.213	0.213	0.000	0.000	0.000	0.000
65	A	211	LEU	0	-0.005	0.013	16.179	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	212	GLU	-1	-0.755	-0.858	20.080	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	213	HIS	0	-0.054	-0.027	23.390	0.019	0.019	0.000	0.000	0.000	0.000
68	A	214	ALA	0	-0.009	-0.011	19.417	0.002	0.002	0.000	0.000	0.000	0.000
69	A	215	PHE	0	0.043	0.007	17.048	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	216	SER	0	0.006	-0.011	21.933	0.015	0.015	0.000	0.000	0.000	0.000
71	A	217	LYS	1	0.820	0.921	23.855	0.133	0.133	0.000	0.000	0.000	0.000
72	A	218	ALA	0	0.013	0.001	21.262	0.004	0.004	0.000	0.000	0.000	0.000
73	A	219	GLN	0	0.050	0.032	23.367	0.005	0.005	0.000	0.000	0.000	0.000
74	A	220	THR	0	-0.041	-0.047	26.142	0.005	0.005	0.000	0.000	0.000	0.000
75	A	221	TYR	0	-0.076	-0.041	26.868	0.006	0.006	0.000	0.000	0.000	0.000
76	A	222	LEU	0	-0.026	-0.005	22.213	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	223	GLY	0	0.008	0.022	25.979	0.002	0.002	0.000	0.000	0.000	0.000
78	A	224	ILE	0	-0.046	-0.015	20.430	0.007	0.007	0.000	0.000	0.000	0.000
79	A	225	GLU	-1	-0.927	-0.962	23.122	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	226	LYS	1	0.810	0.879	22.149	0.084	0.084	0.000	0.000	0.000	0.000
81	A	227	LEU	0	-0.021	-0.012	17.250	0.007	0.007	0.000	0.000	0.000	0.000
82	A	228	LEU	0	-0.053	-0.025	14.895	0.003	0.003	0.000	0.000	0.000	0.000
83	A	229	ASP	-1	-0.792	-0.883	19.096	-0.074	-0.074	0.000	0.000	0.000	0.000
84	A	230	PRO	0	-0.024	-0.034	19.397	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	231	GLU	-1	-0.796	-0.886	19.622	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	232	ASP	-1	-0.869	-0.930	17.581	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	233	VAL	0	-0.093	-0.046	13.695	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	234	ALA	0	0.005	-0.003	15.470	-0.025	-0.025	0.000	0.000	0.000	0.000
89	A	235	VAL	0	-0.045	-0.016	18.181	0.000	0.000	0.000	0.000	0.000	0.000
90	A	236	ARG	1	0.757	0.850	17.023	0.045	0.045	0.000	0.000	0.000	0.000
91	A	237	LEU	0	-0.036	-0.015	9.679	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	238	PRO	0	0.018	0.024	10.934	0.030	0.030	0.000	0.000	0.000	0.000
93	A	239	ASP	-1	-0.754	-0.855	10.788	0.133	0.133	0.000	0.000	0.000	0.000
94	A	240	LYS	1	0.856	0.928	5.445	-1.364	-1.364	0.000	0.000	0.000	0.000
95	A	241	LYS	1	0.912	0.944	8.953	-0.199	-0.199	0.000	0.000	0.000	0.000
96	A	242	SER	0	0.018	-0.011	11.790	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	243	ILE	0	-0.011	0.007	9.106	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	244	ILE	0	-0.036	-0.023	6.964	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	245	MET	0	-0.020	0.011	10.657	0.000	0.000	0.000	0.000	0.000	0.000
100	A	246	TYR	0	0.060	0.036	14.354	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	247	LEU	0	-0.006	-0.007	9.754	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	248	THR	0	-0.070	-0.042	13.419	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	249	SER	0	0.017	0.004	15.214	0.013	0.013	0.000	0.000	0.000	0.000
104	A	250	LEU	0	-0.012	-0.006	15.803	0.004	0.004	0.000	0.000	0.000	0.000
105	A	251	PHE	0	-0.060	-0.043	14.410	0.006	0.006	0.000	0.000	0.000	0.000
106	A	252	GLU	-1	-0.930	-0.975	17.022	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	253	VAL	0	-0.045	-0.012	20.342	0.018	0.018	0.000	0.000	0.000	0.000
108	A	254	LEU	0	-0.079	-0.026	18.735	0.009	0.009	0.000	0.000	0.000	0.000

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