FMO DATABASE

FMODB ID: P4J4N

Calculation Name: 1BGF-A-Xray25

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BGF

Chain ID: A

ChEMBL ID:

UniProt ID: P42228

Base Structure: X-ray

Registration Date: 2018-07-25

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	187
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1263686.363192
FMO2-HF: Nuclear repulsion	1208013.598284
FMO2-HF: Total energy	-55672.764908
FMO2-MP2: Total energy	-55833.02498

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:0:GLY)

Summations of interaction energy for fragment #1(A:0:GLY)

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.
1.166	2.494	-0.027	-0.648	-0.652	0

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.020

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].
3	A	2	SER	0	0.016	0.014	3.773	-0.023	1.305	-0.027	-0.648	-0.652
4	A	3	GLN	0	-0.004	-0.020	6.938	0.412	0.412	0.000	0.000	0.000
5	A	4	TRP	0	-0.035	-0.036	9.637	0.118	0.118	0.000	0.000	0.000
6	A	5	ASN	0	0.005	0.013	6.177	0.641	0.641	0.000	0.000	0.000
7	A	6	GLN	0	0.088	0.043	6.746	0.189	0.189	0.000	0.000	0.000
8	A	7	VAL	0	0.017	0.012	9.781	0.011	0.011	0.000	0.000	0.000
9	A	8	GLN	0	-0.062	-0.045	11.315	-0.072	-0.072	0.000	0.000	0.000
10	A	9	GLN	0	-0.081	-0.026	9.176	-0.014	-0.014	0.000	0.000	0.000
11	A	10	LEU	0	-0.036	0.012	12.476	0.007	0.007	0.000	0.000	0.000
12	A	11	GLU	-1	-0.966	-0.980	15.738	0.127	0.127	0.000	0.000	0.000
13	A	12	ILE	0	0.066	0.016	18.909	-0.008	-0.008	0.000	0.000	0.000
14	A	13	LYS	1	0.885	0.922	20.616	-0.149	-0.149	0.000	0.000	0.000
15	A	14	PHE	0	0.004	0.010	17.901	-0.005	-0.005	0.000	0.000	0.000
16	A	15	LEU	0	-0.003	0.005	19.809	-0.011	-0.011	0.000	0.000	0.000
17	A	16	GLU	-1	-0.942	-0.965	22.066	0.046	0.046	0.000	0.000	0.000
18	A	17	GLN	0	-0.017	-0.012	23.334	-0.004	-0.004	0.000	0.000	0.000
19	A	18	VAL	0	0.001	0.000	19.956	-0.002	-0.002	0.000	0.000	0.000
20	A	19	ASP	-1	-0.945	-0.960	23.400	-0.014	-0.014	0.000	0.000	0.000
21	A	20	GLN	0	0.080	0.055	26.213	-0.010	-0.010	0.000	0.000	0.000
22	A	21	PHE	0	-0.084	-0.033	23.353	0.000	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.035	-0.030	19.185	-0.024	-0.024	0.000	0.000	0.000
24	A	23	ASP	-1	-0.678	-0.837	25.604	-0.024	-0.024	0.000	0.000	0.000
25	A	24	ASP	-1	-0.948	-0.974	27.941	-0.047	-0.047	0.000	0.000	0.000
26	A	25	ASN	0	-0.165	-0.093	28.081	-0.010	-0.010	0.000	0.000	0.000
27	A	26	PHE	0	-0.011	-0.032	18.909	-0.012	-0.012	0.000	0.000	0.000
28	A	27	PRO	0	0.072	0.062	24.227	0.006	0.006	0.000	0.000	0.000
29	A	28	MET	0	0.075	0.021	19.924	-0.017	-0.017	0.000	0.000	0.000
30	A	29	GLU	-1	-0.836	-0.931	19.925	-0.114	-0.114	0.000	0.000	0.000
31	A	30	ILE	0	-0.021	-0.012	19.954	-0.028	-0.028	0.000	0.000	0.000
32	A	31	ARG	1	0.758	0.869	12.679	0.108	0.108	0.000	0.000	0.000
33	A	32	HIS	0	0.016	0.009	15.059	-0.035	-0.035	0.000	0.000	0.000
34	A	33	LEU	0	-0.040	-0.021	14.934	-0.065	-0.065	0.000	0.000	0.000
35	A	34	LEU	0	-0.055	-0.016	15.792	-0.052	-0.052	0.000	0.000	0.000
36	A	35	ALA	0	0.038	0.037	11.929	0.012	0.012	0.000	0.000	0.000
37	A	36	GLN	0	0.021	0.000	7.682	-0.296	-0.296	0.000	0.000	0.000
38	A	37	TRP	0	0.023	0.017	11.573	0.062	0.062	0.000	0.000	0.000
39	A	38	ILE	0	0.016	-0.004	15.077	0.045	0.045	0.000	0.000	0.000
40	A	39	GLU	-1	-0.708	-0.848	9.827	-0.336	-0.336	0.000	0.000	0.000
41	A	40	THR	0	-0.053	-0.016	12.745	0.012	0.012	0.000	0.000	0.000
42	A	41	GLN	0	-0.052	-0.023	14.328	0.050	0.050	0.000	0.000	0.000
43	A	42	ASP	-1	-0.859	-0.922	17.759	-0.013	-0.013	0.000	0.000	0.000
44	A	43	TRP	0	-0.051	-0.038	18.000	0.009	0.009	0.000	0.000	0.000
45	A	44	GLU	-1	-0.775	-0.906	19.298	-0.015	-0.015	0.000	0.000	0.000
46	A	45	VAL	0	-0.018	0.007	22.968	0.004	0.004	0.000	0.000	0.000
47	A	46	ALA	0	-0.024	-0.006	24.242	0.001	0.001	0.000	0.000	0.000
48	A	47	SER	0	-0.044	-0.021	25.738	0.001	0.001	0.000	0.000	0.000
49	A	48	ASN	0	-0.020	-0.010	27.583	0.003	0.003	0.000	0.000	0.000
50	A	49	ASN	0	0.038	0.018	28.855	-0.003	-0.003	0.000	0.000	0.000
51	A	50	GLU	-1	-0.851	-0.928	29.933	-0.034	-0.034	0.000	0.000	0.000
52	A	51	THR	0	-0.002	0.003	30.810	-0.005	-0.005	0.000	0.000	0.000
53	A	52	MET	0	-0.022	-0.019	24.271	-0.004	-0.004	0.000	0.000	0.000
54	A	53	ALA	0	0.021	0.022	26.852	-0.009	-0.009	0.000	0.000	0.000
55	A	54	THR	0	-0.018	-0.006	27.770	-0.007	-0.007	0.000	0.000	0.000
56	A	55	ILE	0	0.000	0.000	25.533	-0.007	-0.007	0.000	0.000	0.000
57	A	56	LEU	0	0.008	0.008	21.894	-0.012	-0.012	0.000	0.000	0.000
58	A	57	LEU	0	0.010	0.020	24.195	-0.014	-0.014	0.000	0.000	0.000
59	A	58	GLN	0	-0.009	-0.027	26.601	0.000	0.000	0.000	0.000	0.000
60	A	59	ASN	0	-0.016	-0.016	22.742	-0.005	-0.005	0.000	0.000	0.000
61	A	60	LEU	0	0.053	0.040	21.551	-0.017	-0.017	0.000	0.000	0.000
62	A	61	LEU	0	-0.024	-0.025	23.367	-0.011	-0.011	0.000	0.000	0.000
63	A	62	ILE	0	-0.001	0.029	23.878	-0.004	-0.004	0.000	0.000	0.000
64	A	63	GLN	0	0.047	0.016	18.937	-0.038	-0.038	0.000	0.000	0.000
65	A	64	LEU	0	0.002	0.007	21.950	-0.013	-0.013	0.000	0.000	0.000
66	A	65	ASP	-1	-0.803	-0.905	23.812	-0.117	-0.117	0.000	0.000	0.000
67	A	66	GLU	-1	-0.958	-0.957	20.629	-0.233	-0.233	0.000	0.000	0.000
68	A	67	GLN	0	-0.006	0.000	17.872	-0.007	-0.007	0.000	0.000	0.000
69	A	68	LEU	0	-0.021	-0.013	22.120	0.005	0.005	0.000	0.000	0.000
70	A	69	GLY	0	0.007	0.021	25.512	0.008	0.008	0.000	0.000	0.000
71	A	70	ARG	1	0.935	0.968	15.672	0.382	0.382	0.000	0.000	0.000
72	A	71	VAL	0	0.031	0.009	22.482	0.007	0.007	0.000	0.000	0.000
73	A	72	SER	0	-0.051	-0.036	24.549	0.018	0.018	0.000	0.000	0.000
74	A	73	LYS	1	0.928	0.978	25.148	0.168	0.168	0.000	0.000	0.000
75	A	74	GLU	-1	-0.856	-0.940	20.579	-0.240	-0.240	0.000	0.000	0.000
76	A	75	LYS	1	0.907	0.962	25.399	0.107	0.107	0.000	0.000	0.000
77	A	76	ASN	0	0.048	0.041	22.975	0.023	0.023	0.000	0.000	0.000
78	A	77	LEU	0	0.012	-0.018	26.594	0.001	0.001	0.000	0.000	0.000
79	A	78	LEU	0	0.043	0.032	26.265	0.003	0.003	0.000	0.000	0.000
80	A	79	LEU	0	0.063	0.023	21.619	0.004	0.004	0.000	0.000	0.000
81	A	80	ILE	0	0.002	0.017	26.021	0.002	0.002	0.000	0.000	0.000
82	A	81	HIS	0	-0.099	-0.043	28.525	0.008	0.008	0.000	0.000	0.000
83	A	82	ASN	0	0.093	0.048	26.922	0.011	0.011	0.000	0.000	0.000
84	A	83	LEU	0	0.057	0.022	23.227	0.004	0.004	0.000	0.000	0.000
85	A	84	LYS	1	0.871	0.948	27.349	0.095	0.095	0.000	0.000	0.000
86	A	85	ARG	1	0.947	0.980	30.783	0.062	0.062	0.000	0.000	0.000
87	A	86	ILE	0	0.098	0.059	25.436	0.005	0.005	0.000	0.000	0.000
88	A	87	ARG	1	0.849	0.921	29.097	0.102	0.102	0.000	0.000	0.000
89	A	88	LYS	1	0.887	0.952	29.878	0.061	0.061	0.000	0.000	0.000
90	A	89	VAL	0	0.010	0.016	30.944	0.004	0.004	0.000	0.000	0.000
91	A	90	LEU	0	0.080	0.028	25.834	0.004	0.004	0.000	0.000	0.000
92	A	91	GLN	0	-0.022	-0.010	30.303	0.002	0.002	0.000	0.000	0.000
93	A	92	GLY	0	0.024	0.023	33.015	0.003	0.003	0.000	0.000	0.000
94	A	93	LYS	1	0.920	0.966	30.426	0.044	0.044	0.000	0.000	0.000
95	A	94	PHE	0	-0.050	-0.033	31.345	0.002	0.002	0.000	0.000	0.000
96	A	95	HIS	0	-0.057	-0.028	32.771	0.003	0.003	0.000	0.000	0.000
97	A	96	GLY	0	-0.020	0.004	35.326	0.004	0.004	0.000	0.000	0.000
98	A	97	ASN	0	0.031	0.010	33.736	0.000	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.084	0.030	29.919	0.000	0.000	0.000	0.000	0.000
100	A	99	MET	0	0.038	0.015	28.854	-0.003	-0.003	0.000	0.000	0.000
101	A	100	HIS	0	-0.043	-0.008	28.811	0.003	0.003	0.000	0.000	0.000
102	A	101	VAL	0	-0.011	-0.002	25.368	0.002	0.002	0.000	0.000	0.000
103	A	102	ALA	0	0.002	0.015	24.441	-0.002	-0.002	0.000	0.000	0.000
104	A	103	VAL	0	0.016	0.033	24.229	0.004	0.004	0.000	0.000	0.000
105	A	104	VAL	0	-0.031	-0.004	24.771	0.006	0.006	0.000	0.000	0.000
106	A	105	ILE	0	0.006	0.014	19.688	0.005	0.005	0.000	0.000	0.000
107	A	106	SER	0	0.012	-0.011	20.431	0.005	0.005	0.000	0.000	0.000
108	A	107	ASN	0	-0.038	-0.030	20.884	0.018	0.018	0.000	0.000	0.000
109	A	108	CYS	0	0.005	0.020	20.153	0.015	0.015	0.000	0.000	0.000
110	A	109	LEU	0	-0.001	0.006	14.939	0.016	0.016	0.000	0.000	0.000
111	A	110	ARG	1	0.946	0.965	16.917	-0.048	-0.048	0.000	0.000	0.000
112	A	111	GLU	-1	-0.784	-0.871	19.241	0.109	0.109	0.000	0.000	0.000
113	A	112	GLU	-1	-0.741	-0.831	14.802	0.009	0.009	0.000	0.000	0.000
114	A	113	ARG	1	0.848	0.910	14.400	-0.048	-0.048	0.000	0.000	0.000
115	A	114	ARG	1	0.821	0.906	16.151	-0.072	-0.072	0.000	0.000	0.000
116	A	115	ILE	0	0.026	0.008	18.032	0.021	0.021	0.000	0.000	0.000
117	A	116	LEU	0	-0.008	-0.008	11.858	0.012	0.012	0.000	0.000	0.000
118	A	117	ALA	0	-0.035	0.000	15.592	0.041	0.041	0.000	0.000	0.000
119	A	118	ALA	0	-0.040	-0.016	17.332	-0.002	-0.002	0.000	0.000	0.000
120	A	119	ALA	0	-0.039	0.020	16.781	-0.020	-0.020	0.000	0.000	0.000
121	A	120	ASN	0	0.002	-0.011	18.577	0.031	0.031	0.000	0.000	0.000
122	A	121	MET	0	-0.042	-0.026	11.960	0.009	0.009	0.000	0.000	0.000
123	A	122	PRO	0	-0.053	-0.005	16.926	-0.022	-0.022	0.000	0.000	0.000
124	A	123	ILE	-1	-0.922	-0.957	17.076	0.393	0.393	0.000	0.000	0.000
125	A	125	HOH	0	0.037	0.020	20.241	-0.001	-0.001	0.000	0.000	0.000
126	A	126	HOH	0	-0.058	-0.053	24.204	0.005	0.005	0.000	0.000	0.000
127	A	127	HOH	0	-0.001	0.003	22.808	-0.008	-0.008	0.000	0.000	0.000
128	A	128	HOH	0	-0.015	-0.014	33.234	0.000	0.000	0.000	0.000	0.000
129	A	129	HOH	0	-0.033	-0.024	26.450	-0.002	-0.002	0.000	0.000	0.000
130	A	130	HOH	0	0.032	0.021	14.158	-0.010	-0.010	0.000	0.000	0.000
131	A	131	HOH	0	-0.016	-0.020	28.696	-0.003	-0.003	0.000	0.000	0.000
132	A	133	HOH	0	-0.033	-0.024	16.053	-0.020	-0.020	0.000	0.000	0.000
133	A	134	HOH	0	-0.046	-0.028	19.165	0.009	0.009	0.000	0.000	0.000
134	A	136	HOH	0	-0.020	-0.014	30.917	0.002	0.002	0.000	0.000	0.000
135	A	137	HOH	0	-0.031	-0.021	14.424	-0.005	-0.005	0.000	0.000	0.000
136	A	138	HOH	0	-0.045	-0.036	23.314	0.005	0.005	0.000	0.000	0.000
137	A	141	HOH	0	0.038	0.022	19.479	-0.005	-0.005	0.000	0.000	0.000
138	A	142	HOH	0	-0.021	-0.019	31.402	0.001	0.001	0.000	0.000	0.000
139	A	144	HOH	0	0.000	-0.027	17.341	-0.012	-0.012	0.000	0.000	0.000
140	A	146	HOH	0	-0.028	-0.020	20.714	-0.010	-0.010	0.000	0.000	0.000
141	A	150	HOH	0	0.014	0.011	17.893	-0.003	-0.003	0.000	0.000	0.000
142	A	157	HOH	0	-0.039	-0.023	11.389	0.013	0.013	0.000	0.000	0.000
143	A	159	HOH	0	-0.012	-0.007	21.910	0.005	0.005	0.000	0.000	0.000
144	A	161	HOH	0	-0.023	-0.019	34.086	0.002	0.002	0.000	0.000	0.000
145	A	162	HOH	0	-0.031	-0.023	25.210	-0.001	-0.001	0.000	0.000	0.000
146	A	163	HOH	0	0.005	0.005	21.147	0.002	0.002	0.000	0.000	0.000
147	A	164	HOH	0	-0.030	-0.023	33.611	0.000	0.000	0.000	0.000	0.000
148	A	166	HOH	0	-0.029	-0.022	25.785	0.004	0.004	0.000	0.000	0.000
149	A	167	HOH	0	-0.035	-0.020	35.869	0.002	0.002	0.000	0.000	0.000
150	A	168	HOH	0	-0.009	-0.004	32.889	-0.001	-0.001	0.000	0.000	0.000
151	A	169	HOH	0	-0.048	-0.032	15.696	-0.019	-0.019	0.000	0.000	0.000
152	A	170	HOH	0	-0.046	-0.025	27.585	0.002	0.002	0.000	0.000	0.000
153	A	173	HOH	0	-0.021	-0.023	8.751	-0.113	-0.113	0.000	0.000	0.000
154	A	174	HOH	0	0.035	0.017	36.335	0.000	0.000	0.000	0.000	0.000
155	A	175	HOH	0	0.039	0.024	33.886	-0.001	-0.001	0.000	0.000	0.000
156	A	176	HOH	0	-0.079	-0.076	27.587	0.001	0.001	0.000	0.000	0.000
157	A	177	HOH	0	0.016	0.006	16.545	-0.012	-0.012	0.000	0.000	0.000
158	A	180	HOH	0	0.027	0.014	36.075	-0.002	-0.002	0.000	0.000	0.000
159	A	183	HOH	0	-0.042	-0.036	32.780	0.002	0.002	0.000	0.000	0.000
160	A	184	HOH	0	-0.044	-0.037	16.230	0.017	0.017	0.000	0.000	0.000
161	A	186	HOH	0	-0.066	-0.043	27.696	0.004	0.004	0.000	0.000	0.000
162	A	192	HOH	0	0.020	0.015	16.250	-0.011	-0.011	0.000	0.000	0.000
163	A	193	HOH	0	-0.027	-0.027	6.432	0.101	0.101	0.000	0.000	0.000
164	A	198	HOH	0	-0.025	-0.023	32.043	0.000	0.000	0.000	0.000	0.000
165	A	199	HOH	0	-0.028	-0.017	28.485	0.000	0.000	0.000	0.000	0.000
166	A	201	HOH	0	-0.034	-0.018	37.433	0.001	0.001	0.000	0.000	0.000
167	A	205	HOH	0	-0.031	-0.025	28.197	0.002	0.002	0.000	0.000	0.000
168	A	207	HOH	0	-0.019	-0.027	16.114	-0.007	-0.007	0.000	0.000	0.000
169	A	210	HOH	0	0.003	0.007	27.176	0.004	0.004	0.000	0.000	0.000
170	A	211	HOH	0	0.006	0.016	13.770	0.008	0.008	0.000	0.000	0.000
171	A	222	HOH	0	-0.023	-0.017	19.528	-0.010	-0.010	0.000	0.000	0.000
172	A	229	HOH	0	0.030	0.038	15.822	-0.019	-0.019	0.000	0.000	0.000
173	A	230	HOH	0	-0.043	-0.023	29.246	0.003	0.003	0.000	0.000	0.000
174	A	231	HOH	0	0.038	0.022	21.070	-0.002	-0.002	0.000	0.000	0.000
175	A	233	HOH	0	0.009	0.004	35.175	-0.002	-0.002	0.000	0.000	0.000
176	A	236	HOH	0	-0.019	-0.015	16.239	-0.014	-0.014	0.000	0.000	0.000
177	A	244	HOH	0	0.038	0.021	30.719	0.002	0.002	0.000	0.000	0.000
178	A	246	HOH	0	0.023	0.016	20.627	0.009	0.009	0.000	0.000	0.000
179	A	253	HOH	0	-0.006	-0.011	10.232	-0.014	-0.014	0.000	0.000	0.000
180	A	254	HOH	0	-0.067	-0.053	22.025	-0.006	-0.006	0.000	0.000	0.000
181	A	257	HOH	0	-0.028	-0.017	12.932	-0.043	-0.043	0.000	0.000	0.000
182	A	258	HOH	0	0.039	0.024	33.424	-0.002	-0.002	0.000	0.000	0.000
183	A	259	HOH	0	-0.027	-0.016	30.728	-0.001	-0.001	0.000	0.000	0.000
184	A	262	HOH	0	0.046	0.034	19.903	-0.002	-0.002	0.000	0.000	0.000
185	A	266	HOH	0	-0.023	-0.015	30.982	0.000	0.000	0.000	0.000	0.000
186	A	278	HOH	0	0.025	0.015	15.936	0.008	0.008	0.000	0.000	0.000
187	A	280	HOH	0	0.031	0.019	24.824	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)