FMO DATABASE

FMODB ID: PJMG9

Calculation Name: 2GRR-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GRR

Chain ID: B

ChEMBL ID:

UniProt ID: P46060

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	158
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1523937.423247
FMO2-HF: Nuclear repulsion	1463399.250868
FMO2-HF: Total energy	-60538.172379
FMO2-MP2: Total energy	-60714.42847

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:430:ACE)

Summations of interaction energy for fragment #1(B:430:ACE)

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.
2.923	3.744	0.009	-0.504	-0.324	0.001

Interaction energy analysis for fragmet #1(B:430:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.018

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	432	ALA	0	0.011	0.017	3.873	-0.187	0.276	0.000	-0.303	-0.159	0.001
4	B	433	ASP	-1	-0.762	-0.832	6.747	-0.395	-0.395	0.000	0.000	0.000	0.000
5	B	434	VAL	0	0.057	0.008	10.389	0.016	0.016	0.000	0.000	0.000	0.000
6	B	435	SER	0	0.018	0.015	13.726	0.061	0.061	0.000	0.000	0.000	0.000
7	B	436	THR	0	-0.056	-0.083	10.193	0.083	0.083	0.000	0.000	0.000	0.000
8	B	437	PHE	0	-0.038	-0.023	11.980	0.034	0.034	0.000	0.000	0.000	0.000
9	B	438	LEU	0	0.030	0.008	13.149	0.062	0.062	0.000	0.000	0.000	0.000
10	B	439	ALA	0	-0.029	-0.003	15.565	0.046	0.046	0.000	0.000	0.000	0.000
11	B	440	PHE	0	-0.064	-0.033	13.825	0.048	0.048	0.000	0.000	0.000	0.000
12	B	441	PRO	0	-0.004	0.010	13.820	-0.054	-0.054	0.000	0.000	0.000	0.000
13	B	442	SER	0	-0.017	-0.017	11.801	0.023	0.023	0.000	0.000	0.000	0.000
14	B	443	PRO	0	0.070	0.022	13.124	-0.066	-0.066	0.000	0.000	0.000	0.000
15	B	444	GLU	-1	-0.821	-0.919	8.905	-0.338	-0.338	0.000	0.000	0.000	0.000
16	B	445	LYS	1	0.848	0.929	8.455	0.253	0.253	0.000	0.000	0.000	0.000
17	B	446	LEU	0	0.018	0.026	9.532	-0.156	-0.156	0.000	0.000	0.000	0.000
18	B	447	LEU	0	0.033	0.009	10.167	-0.058	-0.058	0.000	0.000	0.000	0.000
19	B	448	ARG	1	0.814	0.895	3.719	3.198	3.556	0.009	-0.201	-0.165	0.000
20	B	449	LEU	0	-0.069	-0.015	6.917	-0.378	-0.378	0.000	0.000	0.000	0.000
21	B	450	GLY	0	-0.001	0.011	9.436	0.067	0.067	0.000	0.000	0.000	0.000
22	B	451	PRO	0	0.002	-0.015	10.076	0.079	0.079	0.000	0.000	0.000	0.000
23	B	452	LYS	1	0.980	0.986	13.180	0.342	0.342	0.000	0.000	0.000	0.000
24	B	453	SER	0	0.025	0.019	12.738	0.044	0.044	0.000	0.000	0.000	0.000
25	B	454	SER	0	0.057	0.035	14.375	0.010	0.010	0.000	0.000	0.000	0.000
26	B	455	VAL	0	0.044	0.011	18.070	0.018	0.018	0.000	0.000	0.000	0.000
27	B	456	LEU	0	-0.030	-0.015	12.741	0.018	0.018	0.000	0.000	0.000	0.000
28	B	457	ILE	0	0.033	0.014	16.008	0.015	0.015	0.000	0.000	0.000	0.000
29	B	458	ALA	0	0.033	0.036	18.022	0.024	0.024	0.000	0.000	0.000	0.000
30	B	459	GLN	0	-0.060	-0.031	18.153	-0.010	-0.010	0.000	0.000	0.000	0.000
31	B	460	GLN	0	-0.070	-0.048	16.514	0.027	0.027	0.000	0.000	0.000	0.000
32	B	461	THR	0	-0.019	0.005	19.822	0.004	0.004	0.000	0.000	0.000	0.000
33	B	462	ASP	-1	-0.859	-0.915	22.527	-0.112	-0.112	0.000	0.000	0.000	0.000
34	B	463	THR	0	-0.007	-0.033	25.582	0.003	0.003	0.000	0.000	0.000	0.000
35	B	464	SER	0	-0.079	-0.039	27.942	0.010	0.010	0.000	0.000	0.000	0.000
36	B	465	ASP	-1	-0.810	-0.912	29.205	-0.094	-0.094	0.000	0.000	0.000	0.000
37	B	466	PRO	0	0.007	-0.020	29.615	-0.008	-0.008	0.000	0.000	0.000	0.000
38	B	467	GLU	-1	-0.716	-0.817	29.902	-0.096	-0.096	0.000	0.000	0.000	0.000
39	B	468	LYS	1	0.903	0.950	25.506	0.123	0.123	0.000	0.000	0.000	0.000
40	B	469	VAL	0	0.015	0.018	25.395	-0.016	-0.016	0.000	0.000	0.000	0.000
41	B	470	VAL	0	-0.005	0.012	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
42	B	471	SER	0	-0.050	-0.024	24.294	-0.010	-0.010	0.000	0.000	0.000	0.000
43	B	472	ALA	0	0.021	0.007	21.658	-0.011	-0.011	0.000	0.000	0.000	0.000
44	B	473	PHE	0	0.041	0.012	21.862	-0.016	-0.016	0.000	0.000	0.000	0.000
45	B	474	LEU	0	0.010	0.001	23.547	-0.005	-0.005	0.000	0.000	0.000	0.000
46	B	475	LYS	1	0.846	0.934	19.283	0.196	0.196	0.000	0.000	0.000	0.000
47	B	476	VAL	0	0.019	0.027	18.266	-0.018	-0.018	0.000	0.000	0.000	0.000
48	B	477	SER	0	0.004	-0.005	19.602	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	478	SER	0	-0.096	-0.054	19.850	0.008	0.008	0.000	0.000	0.000	0.000
50	B	479	VAL	0	-0.051	-0.019	15.899	0.008	0.008	0.000	0.000	0.000	0.000
51	B	480	PHE	0	0.036	0.014	18.458	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	481	LYS	1	0.922	0.949	18.375	0.156	0.156	0.000	0.000	0.000	0.000
53	B	482	ASP	-1	-0.904	-0.936	21.218	-0.098	-0.098	0.000	0.000	0.000	0.000
54	B	483	GLU	-1	-0.762	-0.867	17.767	-0.148	-0.148	0.000	0.000	0.000	0.000
55	B	484	ALA	0	-0.031	-0.014	20.398	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	485	THR	0	-0.041	-0.046	15.441	-0.018	-0.018	0.000	0.000	0.000	0.000
57	B	486	VAL	0	0.006	-0.006	15.326	-0.033	-0.033	0.000	0.000	0.000	0.000
58	B	487	ARG	1	0.909	0.971	17.388	0.098	0.098	0.000	0.000	0.000	0.000
59	B	488	MET	0	-0.008	-0.006	19.250	0.000	0.000	0.000	0.000	0.000	0.000
60	B	489	ALA	0	0.034	0.026	15.647	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	490	VAL	0	-0.030	-0.025	17.637	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	491	GLN	0	-0.028	-0.022	19.700	0.014	0.014	0.000	0.000	0.000	0.000
63	B	492	ASP	-1	-0.818	-0.904	19.566	-0.192	-0.192	0.000	0.000	0.000	0.000
64	B	493	ALA	0	-0.050	-0.039	18.133	0.000	0.000	0.000	0.000	0.000	0.000
65	B	494	VAL	0	-0.060	-0.021	20.189	0.009	0.009	0.000	0.000	0.000	0.000
66	B	495	ASP	-1	-0.721	-0.828	23.538	-0.127	-0.127	0.000	0.000	0.000	0.000
67	B	496	ALA	0	-0.028	-0.004	21.651	0.010	0.010	0.000	0.000	0.000	0.000
68	B	497	LEU	0	-0.055	-0.037	22.549	0.008	0.008	0.000	0.000	0.000	0.000
69	B	498	MET	0	0.006	-0.011	24.235	0.009	0.009	0.000	0.000	0.000	0.000
70	B	499	GLN	0	0.009	0.028	27.244	0.005	0.005	0.000	0.000	0.000	0.000
71	B	500	LYS	1	0.852	0.930	24.120	0.174	0.174	0.000	0.000	0.000	0.000
72	B	501	ALA	0	-0.034	-0.023	28.108	0.007	0.007	0.000	0.000	0.000	0.000
73	B	502	PHE	0	0.002	-0.024	29.806	0.008	0.008	0.000	0.000	0.000	0.000
74	B	503	ASN	0	-0.011	0.001	31.474	0.009	0.009	0.000	0.000	0.000	0.000
75	B	504	SER	0	-0.025	0.018	32.657	0.006	0.006	0.000	0.000	0.000	0.000
76	B	505	SER	0	0.020	-0.005	34.442	0.000	0.000	0.000	0.000	0.000	0.000
77	B	506	SER	0	-0.028	-0.013	36.127	0.002	0.002	0.000	0.000	0.000	0.000
78	B	507	PHE	0	0.006	0.016	31.212	0.000	0.000	0.000	0.000	0.000	0.000
79	B	508	ASN	0	0.042	0.018	35.505	0.003	0.003	0.000	0.000	0.000	0.000
80	B	509	SER	0	0.093	0.018	35.519	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	510	ASN	0	0.026	0.017	36.541	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	511	THR	0	-0.033	-0.012	35.737	0.001	0.001	0.000	0.000	0.000	0.000
83	B	512	PHE	0	0.034	0.018	29.035	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	513	LEU	0	0.013	0.008	33.676	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	514	THR	0	0.006	0.002	35.692	0.001	0.001	0.000	0.000	0.000	0.000
86	B	515	ARG	1	0.758	0.826	33.188	0.078	0.078	0.000	0.000	0.000	0.000
87	B	516	LEU	0	0.024	0.023	29.673	-0.003	-0.003	0.000	0.000	0.000	0.000
88	B	517	LEU	0	0.006	-0.009	32.472	0.000	0.000	0.000	0.000	0.000	0.000
89	B	518	VAL	0	-0.031	-0.003	34.734	0.002	0.002	0.000	0.000	0.000	0.000
90	B	519	HIS	0	-0.075	-0.053	29.838	0.000	0.000	0.000	0.000	0.000	0.000
91	B	520	MET	0	-0.059	-0.022	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
92	B	521	GLY	0	0.001	-0.002	32.207	0.003	0.003	0.000	0.000	0.000	0.000
93	B	522	LEU	0	-0.072	-0.035	35.090	0.005	0.005	0.000	0.000	0.000	0.000
94	B	523	LEU	0	-0.034	-0.008	37.702	0.004	0.004	0.000	0.000	0.000	0.000
95	B	524	LYS	1	0.944	0.972	38.530	0.039	0.039	0.000	0.000	0.000	0.000
96	B	525	SER	0	-0.008	-0.024	38.223	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	526	GLU	-1	-0.950	-0.969	40.403	-0.044	-0.044	0.000	0.000	0.000	0.000
98	B	527	ASP	-1	-0.796	-0.869	36.094	-0.065	-0.065	0.000	0.000	0.000	0.000
99	B	528	LYS	1	0.950	0.976	35.544	0.054	0.054	0.000	0.000	0.000	0.000
100	B	529	VAL	0	0.043	0.025	32.760	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	530	LYS	1	0.882	0.932	26.056	0.109	0.109	0.000	0.000	0.000	0.000
102	B	531	ALA	0	0.027	0.017	29.700	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	532	ILE	0	-0.017	-0.001	26.111	0.001	0.001	0.000	0.000	0.000	0.000
104	B	533	ALA	0	0.012	0.006	27.477	0.005	0.005	0.000	0.000	0.000	0.000
105	B	534	ASN	0	0.002	-0.005	25.297	0.009	0.009	0.000	0.000	0.000	0.000
106	B	535	LEU	0	0.068	0.022	27.098	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	536	TYR	0	0.022	0.006	24.244	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	537	GLY	0	0.036	0.019	24.170	0.000	0.000	0.000	0.000	0.000	0.000
109	B	538	PRO	0	0.011	-0.004	25.056	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	539	LEU	0	0.019	0.007	27.159	0.002	0.002	0.000	0.000	0.000	0.000
111	B	540	MET	0	-0.006	0.001	26.192	0.007	0.007	0.000	0.000	0.000	0.000
112	B	541	ALA	0	-0.014	-0.005	24.743	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	542	LEU	0	-0.011	-0.012	26.550	0.001	0.001	0.000	0.000	0.000	0.000
114	B	543	ASN	0	0.039	0.042	30.108	0.009	0.009	0.000	0.000	0.000	0.000
115	B	544	HIS	0	-0.032	-0.022	26.511	0.010	0.010	0.000	0.000	0.000	0.000
116	B	545	MET	0	-0.003	0.004	27.971	0.005	0.005	0.000	0.000	0.000	0.000
117	B	546	VAL	0	-0.064	-0.035	30.048	0.003	0.003	0.000	0.000	0.000	0.000
118	B	547	GLN	0	-0.076	-0.038	32.339	0.008	0.008	0.000	0.000	0.000	0.000
119	B	548	GLN	0	-0.056	-0.016	29.155	0.002	0.002	0.000	0.000	0.000	0.000
120	B	549	ASP	-1	-0.891	-0.950	32.563	-0.074	-0.074	0.000	0.000	0.000	0.000
121	B	550	TYR	0	-0.104	-0.080	27.798	0.004	0.004	0.000	0.000	0.000	0.000
122	B	551	PHE	0	-0.018	0.000	33.276	0.000	0.000	0.000	0.000	0.000	0.000
123	B	552	PRO	0	0.012	0.006	34.537	0.006	0.006	0.000	0.000	0.000	0.000
124	B	553	LYS	1	1.065	1.016	37.828	0.058	0.058	0.000	0.000	0.000	0.000
125	B	554	ALA	0	-0.021	0.000	40.159	0.002	0.002	0.000	0.000	0.000	0.000
126	B	555	LEU	0	-0.008	-0.014	35.992	0.002	0.002	0.000	0.000	0.000	0.000
127	B	556	ALA	0	0.043	0.030	38.897	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	557	PRO	0	0.007	0.003	39.890	0.001	0.001	0.000	0.000	0.000	0.000
129	B	558	LEU	0	0.003	0.007	40.582	0.001	0.001	0.000	0.000	0.000	0.000
130	B	559	LEU	0	0.032	0.004	34.119	0.000	0.000	0.000	0.000	0.000	0.000
131	B	560	LEU	0	0.023	0.018	38.536	0.000	0.000	0.000	0.000	0.000	0.000
132	B	561	ALA	0	0.002	0.000	40.738	0.002	0.002	0.000	0.000	0.000	0.000
133	B	562	PHE	0	-0.050	-0.041	39.058	0.002	0.002	0.000	0.000	0.000	0.000
134	B	563	VAL	0	0.030	0.030	35.893	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	564	THR	0	-0.033	-0.018	38.609	0.002	0.002	0.000	0.000	0.000	0.000
136	B	565	LYS	1	0.937	0.986	42.002	0.048	0.048	0.000	0.000	0.000	0.000
137	B	566	PRO	0	-0.014	-0.015	41.480	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	567	ASN	0	0.032	0.003	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
139	B	568	SER	0	0.080	0.041	38.548	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	569	ALA	0	0.031	0.023	33.486	0.000	0.000	0.000	0.000	0.000	0.000
141	B	570	LEU	0	-0.010	-0.014	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	571	GLU	-1	-0.957	-0.985	35.929	-0.042	-0.042	0.000	0.000	0.000	0.000
143	B	572	SER	0	-0.044	-0.010	33.698	0.003	0.003	0.000	0.000	0.000	0.000
144	B	573	CYS	0	-0.087	-0.027	31.296	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	574	SER	0	0.048	0.021	33.187	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	575	PHE	0	0.045	0.031	30.759	0.000	0.000	0.000	0.000	0.000	0.000
147	B	576	ALA	0	0.057	0.017	30.363	0.000	0.000	0.000	0.000	0.000	0.000
148	B	577	ARG	1	0.861	0.947	32.313	0.050	0.050	0.000	0.000	0.000	0.000
149	B	578	HIS	0	0.021	-0.004	35.334	0.000	0.000	0.000	0.000	0.000	0.000
150	B	579	SER	0	-0.032	-0.019	33.369	0.002	0.002	0.000	0.000	0.000	0.000
151	B	580	LEU	0	0.008	0.019	32.989	0.000	0.000	0.000	0.000	0.000	0.000
152	B	581	LEU	0	-0.035	-0.019	35.029	0.001	0.001	0.000	0.000	0.000	0.000
153	B	582	GLN	0	0.011	-0.003	38.258	0.002	0.002	0.000	0.000	0.000	0.000
154	B	583	THR	0	-0.085	-0.068	34.564	0.003	0.003	0.000	0.000	0.000	0.000
155	B	584	LEU	0	-0.001	-0.010	36.970	0.001	0.001	0.000	0.000	0.000	0.000
156	B	585	TYR	0	-0.081	-0.033	39.201	0.002	0.002	0.000	0.000	0.000	0.000
157	B	586	LYS	1	0.883	0.941	37.336	0.059	0.059	0.000	0.000	0.000	0.000
158	B	587	VAL	-1	-0.947	-0.937	38.170	-0.054	-0.054	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:430:ACE)