FMO DATABASE

FMODB ID: 98QZ2

Calculation Name: 5BMU-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BMU

Chain ID: B

ChEMBL ID:

UniProt ID: O43324

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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1642428.838336
FMO2-HF: Nuclear repulsion	1579177.616458
FMO2-HF: Total energy	-63251.221878
FMO2-MP2: Total energy	-63440.148828

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:3:THR)

Summations of interaction energy for fragment #1(B:3:THR)

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.
-18.217	-12.633	8.029	-6.734	-6.875	-0.001

Interaction energy analysis for fragmet #1(B:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / 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	5	SER	0	-0.009	-0.042	3.417	-0.715	1.063	0.069	-0.744	-1.102	-0.001
4	B	6	LEU	0	-0.030	-0.001	5.153	0.376	0.391	-0.001	-0.001	-0.012	0.000
5	B	7	THR	0	-0.017	0.013	8.914	-0.007	-0.007	0.000	0.000	0.000	0.000
6	B	8	VAL	0	0.010	-0.010	11.317	0.108	0.108	0.000	0.000	0.000	0.000
7	B	9	ASN	0	0.037	0.007	14.525	-0.006	-0.006	0.000	0.000	0.000	0.000
8	B	10	SER	0	-0.017	-0.028	17.910	0.036	0.036	0.000	0.000	0.000	0.000
9	B	11	GLY	0	-0.060	-0.011	19.254	0.030	0.030	0.000	0.000	0.000	0.000
10	B	12	ASP	-1	-0.978	-0.990	21.577	-0.151	-0.151	0.000	0.000	0.000	0.000
11	B	13	PRO	0	0.033	0.024	18.283	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	14	PRO	0	0.028	0.029	16.142	0.034	0.034	0.000	0.000	0.000	0.000
13	B	15	LEU	0	0.031	-0.008	17.666	0.016	0.016	0.000	0.000	0.000	0.000
14	B	16	GLY	0	0.016	0.004	19.603	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	17	ALA	0	-0.005	-0.012	15.017	0.043	0.043	0.000	0.000	0.000	0.000
16	B	18	LEU	0	0.010	0.003	13.191	0.029	0.029	0.000	0.000	0.000	0.000
17	B	19	LEU	0	-0.049	-0.005	14.657	0.051	0.051	0.000	0.000	0.000	0.000
18	B	20	ALA	0	0.012	-0.006	14.527	0.067	0.067	0.000	0.000	0.000	0.000
19	B	21	VAL	0	0.018	0.010	9.285	0.105	0.105	0.000	0.000	0.000	0.000
20	B	22	GLU	-1	-0.823	-0.907	11.341	0.287	0.287	0.000	0.000	0.000	0.000
21	B	23	HIS	0	-0.056	-0.034	13.689	0.030	0.030	0.000	0.000	0.000	0.000
22	B	24	VAL	0	0.015	0.002	9.067	0.023	0.023	0.000	0.000	0.000	0.000
23	B	25	LYS	1	0.778	0.877	8.505	-0.441	-0.441	0.000	0.000	0.000	0.000
24	B	26	ASP	-1	-0.856	-0.896	9.168	1.112	1.112	0.000	0.000	0.000	0.000
25	B	27	ASP	-1	-0.900	-0.953	10.294	1.126	1.126	0.000	0.000	0.000	0.000
26	B	28	VAL	0	-0.031	-0.030	5.617	0.401	0.401	0.000	0.000	0.000	0.000
27	B	29	SER	0	-0.038	-0.010	2.071	-12.210	-10.521	6.627	-4.200	-4.116	0.018
28	B	30	ILE	0	-0.004	-0.007	2.586	-3.356	-1.655	1.318	-1.672	-1.346	-0.018
29	B	31	SER	0	-0.054	-0.037	3.426	0.253	0.651	0.017	-0.115	-0.300	0.000
30	B	32	VAL	0	-0.003	-0.021	4.850	0.066	0.069	-0.001	-0.002	0.001	0.000
31	B	33	GLU	-1	-0.848	-0.861	6.677	-2.201	-2.201	0.000	0.000	0.000	0.000
32	B	34	GLU	-1	-0.908	-0.956	10.388	-0.311	-0.311	0.000	0.000	0.000	0.000
33	B	35	GLY	0	0.027	0.027	14.053	-0.031	-0.031	0.000	0.000	0.000	0.000
34	B	36	LYS	1	0.864	0.913	15.370	0.653	0.653	0.000	0.000	0.000	0.000
35	B	37	GLU	-1	-0.888	-0.948	16.168	-0.445	-0.445	0.000	0.000	0.000	0.000
36	B	38	ASN	0	-0.035	-0.025	15.093	-0.031	-0.031	0.000	0.000	0.000	0.000
37	B	39	ILE	0	-0.019	0.008	12.389	0.061	0.061	0.000	0.000	0.000	0.000
38	B	40	LEU	0	0.005	0.002	8.624	-0.091	-0.091	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.009	0.002	6.820	0.321	0.321	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.029	-0.003	6.580	-0.565	-0.565	0.000	0.000	0.000	0.000
41	B	43	SER	0	-0.019	-0.011	6.732	0.390	0.390	0.000	0.000	0.000	0.000
42	B	44	GLU	-1	-0.886	-0.935	6.637	-3.177	-3.177	0.000	0.000	0.000	0.000
43	B	45	ASN	0	-0.065	-0.036	10.355	0.126	0.126	0.000	0.000	0.000	0.000
44	B	46	VAL	0	-0.024	-0.009	11.702	0.157	0.157	0.000	0.000	0.000	0.000
45	B	47	ILE	0	-0.006	-0.004	11.211	-0.195	-0.195	0.000	0.000	0.000	0.000
46	B	48	PHE	0	-0.027	-0.011	12.527	0.184	0.184	0.000	0.000	0.000	0.000
47	B	49	THR	0	0.043	0.003	14.080	-0.072	-0.072	0.000	0.000	0.000	0.000
48	B	50	ASP	-1	-0.764	-0.862	16.832	-0.131	-0.131	0.000	0.000	0.000	0.000
49	B	51	VAL	0	0.045	0.031	17.732	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	52	ASN	0	-0.012	-0.019	18.322	0.024	0.024	0.000	0.000	0.000	0.000
51	B	53	SER	0	-0.066	-0.066	17.780	0.045	0.045	0.000	0.000	0.000	0.000
52	B	54	ILE	0	-0.030	-0.006	12.996	0.029	0.029	0.000	0.000	0.000	0.000
53	B	55	LEU	0	-0.006	-0.003	13.996	0.062	0.062	0.000	0.000	0.000	0.000
54	B	56	ARG	1	0.720	0.803	15.702	0.080	0.080	0.000	0.000	0.000	0.000
55	B	57	TYR	0	0.020	0.003	9.473	0.075	0.075	0.000	0.000	0.000	0.000
56	B	58	LEU	0	0.024	0.013	9.319	0.141	0.141	0.000	0.000	0.000	0.000
57	B	59	ALA	0	-0.001	-0.003	11.981	0.190	0.190	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.814	0.909	14.659	-0.119	-0.119	0.000	0.000	0.000	0.000
59	B	61	VAL	0	-0.003	0.008	8.531	0.042	0.042	0.000	0.000	0.000	0.000
60	B	62	ALA	0	0.007	0.012	10.709	0.203	0.203	0.000	0.000	0.000	0.000
61	B	63	THR	0	-0.020	-0.022	12.042	-0.082	-0.082	0.000	0.000	0.000	0.000
62	B	64	THR	0	-0.071	-0.020	13.923	-0.118	-0.118	0.000	0.000	0.000	0.000
63	B	65	ALA	0	0.071	0.059	14.681	-0.100	-0.100	0.000	0.000	0.000	0.000
64	B	66	GLY	0	-0.009	-0.011	16.354	-0.042	-0.042	0.000	0.000	0.000	0.000
65	B	67	LEU	0	0.004	0.002	15.102	-0.066	-0.066	0.000	0.000	0.000	0.000
66	B	68	TYR	0	-0.018	-0.027	17.932	-0.064	-0.064	0.000	0.000	0.000	0.000
67	B	69	GLY	0	0.003	0.011	20.495	-0.033	-0.033	0.000	0.000	0.000	0.000
68	B	70	SER	0	-0.079	-0.055	22.580	0.027	0.027	0.000	0.000	0.000	0.000
69	B	71	ASN	0	-0.052	-0.039	25.130	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	72	LEU	0	0.048	0.007	26.887	0.000	0.000	0.000	0.000	0.000	0.000
71	B	73	MET	0	-0.002	0.009	28.246	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	74	GLU	-1	-0.707	-0.830	26.433	0.200	0.200	0.000	0.000	0.000	0.000
73	B	75	HIS	1	0.856	0.918	23.291	-0.251	-0.251	0.000	0.000	0.000	0.000
74	B	76	THR	0	0.016	0.003	25.199	-0.015	-0.015	0.000	0.000	0.000	0.000
75	B	77	GLU	-1	-0.798	-0.862	28.051	0.083	0.083	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.028	-0.004	22.021	-0.014	-0.014	0.000	0.000	0.000	0.000
77	B	79	ASP	-1	-0.767	-0.851	23.349	0.071	0.071	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.001	0.003	25.267	-0.022	-0.022	0.000	0.000	0.000	0.000
79	B	81	TRP	0	-0.035	-0.045	26.782	-0.018	-0.018	0.000	0.000	0.000	0.000
80	B	82	LEU	0	-0.016	0.006	20.890	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	83	GLU	-1	-0.757	-0.842	25.154	-0.039	-0.039	0.000	0.000	0.000	0.000
82	B	84	PHE	0	-0.058	-0.003	27.946	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	85	SER	0	-0.028	-0.038	25.267	-0.006	-0.006	0.000	0.000	0.000	0.000
84	B	86	ALA	0	0.040	0.017	25.532	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	87	THR	0	-0.029	-0.024	27.530	-0.008	-0.008	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.818	0.899	31.314	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.034	-0.014	30.386	0.003	0.003	0.000	0.000	0.000	0.000
88	B	90	SER	0	-0.023	0.000	29.231	-0.006	-0.006	0.000	0.000	0.000	0.000
89	B	91	SER	0	0.035	0.010	30.345	-0.009	-0.009	0.000	0.000	0.000	0.000
90	B	92	SER	0	-0.078	-0.039	33.748	0.006	0.006	0.000	0.000	0.000	0.000
91	B	93	ASP	-1	-0.834	-0.909	36.909	-0.038	-0.038	0.000	0.000	0.000	0.000
92	B	94	SER	0	-0.036	-0.031	39.091	0.004	0.004	0.000	0.000	0.000	0.000
93	B	95	PHE	0	0.041	0.018	35.399	0.005	0.005	0.000	0.000	0.000	0.000
94	B	96	THR	0	0.006	-0.006	39.257	0.003	0.003	0.000	0.000	0.000	0.000
95	B	97	SER	0	-0.021	-0.001	40.959	0.005	0.005	0.000	0.000	0.000	0.000
96	B	98	THR	0	-0.001	0.010	34.960	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	ILE	0	-0.002	0.000	35.563	0.007	0.007	0.000	0.000	0.000	0.000
98	B	100	ASN	0	-0.011	0.000	37.556	0.009	0.009	0.000	0.000	0.000	0.000
99	B	101	GLU	-1	-0.780	-0.879	37.381	0.013	0.013	0.000	0.000	0.000	0.000
100	B	102	LEU	0	0.034	0.039	31.530	0.006	0.006	0.000	0.000	0.000	0.000
101	B	103	ASN	0	0.018	-0.011	35.506	0.009	0.009	0.000	0.000	0.000	0.000
102	B	104	HIS	0	-0.043	-0.017	38.025	0.006	0.006	0.000	0.000	0.000	0.000
103	B	105	SER	0	0.028	-0.002	35.159	0.006	0.006	0.000	0.000	0.000	0.000
104	B	106	LEU	0	0.043	0.019	31.613	0.008	0.008	0.000	0.000	0.000	0.000
105	B	107	SER	0	-0.074	-0.036	35.599	0.004	0.004	0.000	0.000	0.000	0.000
106	B	108	LEU	0	-0.058	-0.029	38.211	0.001	0.001	0.000	0.000	0.000	0.000
107	B	109	ARG	1	0.765	0.849	31.634	-0.097	-0.097	0.000	0.000	0.000	0.000
108	B	110	THR	0	0.006	0.005	30.798	-0.011	-0.011	0.000	0.000	0.000	0.000
109	B	111	TYR	0	0.032	0.024	25.993	0.002	0.002	0.000	0.000	0.000	0.000
110	B	112	LEU	0	-0.012	-0.019	27.497	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	113	VAL	0	0.025	0.029	25.059	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	114	GLY	0	-0.050	-0.016	28.325	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	115	ASN	0	-0.009	-0.007	28.338	-0.006	-0.006	0.000	0.000	0.000	0.000
114	B	116	SER	0	-0.054	-0.048	24.492	0.015	0.015	0.000	0.000	0.000	0.000
115	B	117	LEU	0	0.026	0.020	20.666	-0.016	-0.016	0.000	0.000	0.000	0.000
116	B	118	SER	0	-0.013	-0.008	21.068	0.025	0.025	0.000	0.000	0.000	0.000
117	B	119	LEU	0	0.030	0.003	16.700	-0.026	-0.026	0.000	0.000	0.000	0.000
118	B	120	ALA	0	0.011	0.019	20.620	-0.033	-0.033	0.000	0.000	0.000	0.000
119	B	121	ASP	-1	-0.780	-0.889	23.834	0.115	0.115	0.000	0.000	0.000	0.000
120	B	122	LEU	0	0.031	0.013	17.919	-0.020	-0.020	0.000	0.000	0.000	0.000
121	B	123	SER	0	0.043	0.041	22.004	-0.032	-0.032	0.000	0.000	0.000	0.000
122	B	124	VAL	0	-0.002	0.004	23.123	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	125	TRP	0	-0.010	0.002	23.259	-0.013	-0.013	0.000	0.000	0.000	0.000
124	B	126	ALA	0	0.013	0.006	22.401	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	127	THR	0	-0.016	-0.019	24.471	-0.018	-0.018	0.000	0.000	0.000	0.000
126	B	128	LEU	0	-0.047	-0.038	26.982	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	129	LYS	1	0.776	0.866	24.634	0.051	0.051	0.000	0.000	0.000	0.000
128	B	130	GLY	0	0.023	0.032	27.757	-0.006	-0.006	0.000	0.000	0.000	0.000
129	B	131	ASN	0	-0.040	-0.024	28.610	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	132	ALA	0	0.060	0.016	31.962	0.009	0.009	0.000	0.000	0.000	0.000
131	B	133	ALA	0	0.004	0.008	34.641	0.005	0.005	0.000	0.000	0.000	0.000
132	B	134	TRP	0	0.022	0.007	31.570	0.007	0.007	0.000	0.000	0.000	0.000
133	B	135	GLN	0	0.079	0.041	32.782	0.007	0.007	0.000	0.000	0.000	0.000
134	B	136	GLU	-1	-0.796	-0.885	35.831	-0.029	-0.029	0.000	0.000	0.000	0.000
135	B	137	GLN	0	-0.041	-0.040	38.680	0.003	0.003	0.000	0.000	0.000	0.000
136	B	138	LEU	0	-0.026	0.011	34.178	0.005	0.005	0.000	0.000	0.000	0.000
137	B	139	LYS	1	0.842	0.900	37.574	0.040	0.040	0.000	0.000	0.000	0.000
138	B	140	GLN	0	-0.052	-0.033	40.288	0.005	0.005	0.000	0.000	0.000	0.000
139	B	141	LYS	1	0.840	0.927	41.114	0.003	0.003	0.000	0.000	0.000	0.000
140	B	142	LYS	1	0.920	0.969	42.547	0.015	0.015	0.000	0.000	0.000	0.000
141	B	143	ALA	0	0.021	0.014	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	144	PRO	0	0.006	0.009	38.202	0.003	0.003	0.000	0.000	0.000	0.000
143	B	145	VAL	0	0.045	0.011	38.531	0.002	0.002	0.000	0.000	0.000	0.000
144	B	146	HIS	0	0.022	0.024	37.329	0.007	0.007	0.000	0.000	0.000	0.000
145	B	147	VAL	0	0.053	0.031	33.431	0.006	0.006	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.865	0.941	33.138	-0.032	-0.032	0.000	0.000	0.000	0.000
147	B	149	ARG	1	0.811	0.892	34.466	-0.071	-0.071	0.000	0.000	0.000	0.000
148	B	150	TRP	0	-0.029	0.000	27.595	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	151	PHE	0	0.018	0.001	28.789	0.010	0.010	0.000	0.000	0.000	0.000
150	B	152	GLY	0	-0.005	-0.010	29.644	0.001	0.001	0.000	0.000	0.000	0.000
151	B	153	PHE	0	-0.027	-0.014	28.874	0.004	0.004	0.000	0.000	0.000	0.000
152	B	154	LEU	0	-0.018	0.002	24.987	0.014	0.014	0.000	0.000	0.000	0.000
153	B	155	GLU	-1	-0.834	-0.926	25.886	0.037	0.037	0.000	0.000	0.000	0.000
154	B	156	ALA	0	-0.008	0.008	26.850	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	157	GLN	0	-0.046	-0.019	23.853	0.029	0.029	0.000	0.000	0.000	0.000
156	B	158	GLN	0	0.029	0.009	20.892	-0.041	-0.041	0.000	0.000	0.000	0.000
157	B	159	ALA	0	0.053	0.025	18.017	-0.015	-0.015	0.000	0.000	0.000	0.000
158	B	160	PHE	0	0.026	0.002	19.454	-0.030	-0.030	0.000	0.000	0.000	0.000
159	B	161	GLN	0	-0.034	-0.023	22.030	-0.034	-0.034	0.000	0.000	0.000	0.000
160	B	162	SER	0	-0.039	-0.003	17.871	-0.027	-0.027	0.000	0.000	0.000	0.000
161	B	163	VAL	0	-0.003	-0.009	16.720	-0.035	-0.035	0.000	0.000	0.000	0.000
162	B	164	GLY	0	0.022	0.009	19.091	-0.032	-0.032	0.000	0.000	0.000	0.000
163	B	165	THR	0	-0.076	-0.058	21.418	-0.018	-0.018	0.000	0.000	0.000	0.000
164	B	166	LYS	1	0.771	0.874	14.729	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	167	TRP	0	-0.002	0.003	14.209	-0.044	-0.044	0.000	0.000	0.000	0.000
166	B	168	ASP	-1	-0.817	-0.865	20.793	-0.052	-0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:THR)