FMO DATABASE

FMODB ID: P2LMR

Calculation Name: 1YZM-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZM

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H1K0

Base Structure: X-ray

Registration Date: 2018-09-06

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	87
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-275451.578149
FMO2-HF: Nuclear repulsion	253457.134334
FMO2-HF: Total energy	-21994.443815
FMO2-MP2: Total energy	-22057.655701

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:455:ACE)

Summations of interaction energy for fragment #1(A:455: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.
1.171	3.092	1.695	-1.53	-2.083	-0.012

Interaction energy analysis for fragmet #1(A:455:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.013

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

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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	457	SER	0	0.000	-0.033	3.827	0.872	1.822	-0.013	-0.439	-0.498	-0.001
4	A	458	PRO	0	0.013	0.000	4.177	-0.027	0.103	0.000	-0.027	-0.102	0.000
5	A	459	LEU	0	0.090	0.042	3.880	-0.070	0.042	0.000	-0.026	-0.086	0.000
6	A	460	LEU	0	0.012	0.015	6.724	0.134	0.134	0.000	0.000	0.000	0.000
7	A	461	GLN	0	-0.018	0.003	9.185	0.166	0.166	0.000	0.000	0.000	0.000
8	A	462	GLN	0	0.025	0.013	8.738	0.069	0.069	0.000	0.000	0.000	0.000
9	A	463	ILE	0	0.051	0.037	9.442	0.044	0.044	0.000	0.000	0.000	0.000
10	A	464	HIS	0	-0.008	0.003	12.603	0.055	0.055	0.000	0.000	0.000	0.000
11	A	465	ASN	0	-0.022	-0.026	14.648	0.013	0.013	0.000	0.000	0.000	0.000
12	A	466	ILE	0	0.049	0.030	14.190	0.015	0.015	0.000	0.000	0.000	0.000
13	A	467	THR	0	-0.018	-0.005	16.193	0.010	0.010	0.000	0.000	0.000	0.000
14	A	468	SER	0	-0.034	-0.034	18.668	0.007	0.007	0.000	0.000	0.000	0.000
15	A	469	PHE	0	0.044	0.030	18.404	0.008	0.008	0.000	0.000	0.000	0.000
16	A	470	ILE	0	0.012	0.019	19.642	0.008	0.008	0.000	0.000	0.000	0.000
17	A	471	ARG	1	0.913	0.970	21.300	0.113	0.113	0.000	0.000	0.000	0.000
18	A	472	GLN	0	0.059	0.034	24.734	0.004	0.004	0.000	0.000	0.000	0.000
19	A	473	ALA	0	0.073	0.048	25.848	0.005	0.005	0.000	0.000	0.000	0.000
20	A	474	LYS	1	0.841	0.903	25.404	0.084	0.084	0.000	0.000	0.000	0.000
21	A	475	ALA	0	-0.040	-0.005	29.047	0.003	0.003	0.000	0.000	0.000	0.000
22	A	476	ALA	0	-0.009	0.019	30.644	0.003	0.003	0.000	0.000	0.000	0.000
23	A	477	GLY	0	-0.011	0.006	32.099	0.003	0.003	0.000	0.000	0.000	0.000
24	A	478	ARG	1	0.821	0.892	28.930	0.016	0.016	0.000	0.000	0.000	0.000
25	A	479	MET	0	0.026	-0.002	29.097	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	480	ASP	-1	-0.806	-0.883	28.635	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	481	GLU	-1	-0.788	-0.897	25.179	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	482	VAL	0	-0.028	-0.009	24.458	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	483	ARG	1	0.878	0.937	23.900	0.042	0.042	0.000	0.000	0.000	0.000
30	A	484	THR	0	0.059	0.036	23.046	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	485	LEU	0	0.049	0.030	19.769	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	486	GLN	0	0.007	-0.001	19.016	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	487	GLU	-1	-0.757	-0.840	19.142	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	488	ASN	0	-0.038	-0.027	16.293	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	489	LEU	0	0.001	-0.003	14.264	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	490	ARG	1	0.852	0.915	14.193	0.043	0.043	0.000	0.000	0.000	0.000
37	A	491	GLN	0	0.076	0.037	14.055	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	492	LEU	0	0.018	0.010	9.468	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	493	GLN	0	-0.021	-0.001	9.454	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	494	ASP	-1	-0.794	-0.862	10.743	-0.279	-0.279	0.000	0.000	0.000	0.000
41	A	495	GLU	-1	-0.946	-0.959	6.103	0.246	0.246	0.000	0.000	0.000	0.000
42	A	496	TYR	0	-0.050	-0.034	5.912	-0.333	-0.333	0.000	0.000	0.000	0.000
43	A	497	ASP	-1	-0.757	-0.887	7.001	-0.877	-0.877	0.000	0.000	0.000	0.000
44	A	498	GLN	0	-0.020	-0.004	9.217	-0.065	-0.065	0.000	0.000	0.000	0.000
45	A	499	GLN	0	-0.094	-0.035	2.629	0.707	1.354	1.709	-1.021	-1.334	-0.011
46	A	500	GLN	0	-0.061	-0.026	4.937	0.275	0.357	-0.001	-0.017	-0.063	0.000
47	A	501	THR	0	-0.045	-0.018	7.540	0.198	0.198	0.000	0.000	0.000	0.000
48	A	502	NME	0	-0.040	-0.020	10.115	0.004	0.004	0.000	0.000	0.000	0.000
49	A	1	HOH	0	0.007	0.010	13.272	0.009	0.009	0.000	0.000	0.000	0.000
50	A	2	HOH	0	-0.021	-0.006	24.631	0.000	0.000	0.000	0.000	0.000	0.000
51	A	3	HOH	0	-0.033	-0.020	28.265	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	4	HOH	0	0.014	-0.006	23.655	0.002	0.002	0.000	0.000	0.000	0.000
53	A	5	HOH	0	0.003	0.000	23.641	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	6	HOH	0	-0.049	-0.035	21.514	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	7	HOH	0	-0.029	-0.025	24.477	0.000	0.000	0.000	0.000	0.000	0.000
56	A	8	HOH	0	-0.031	-0.035	34.376	0.001	0.001	0.000	0.000	0.000	0.000
57	A	9	HOH	0	-0.043	-0.030	20.927	0.003	0.003	0.000	0.000	0.000	0.000
58	A	10	HOH	0	-0.005	0.004	21.347	0.004	0.004	0.000	0.000	0.000	0.000
59	A	11	HOH	0	-0.025	-0.018	29.872	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	12	HOH	0	-0.044	-0.034	20.478	0.002	0.002	0.000	0.000	0.000	0.000
61	A	13	HOH	0	-0.007	-0.011	14.698	0.012	0.012	0.000	0.000	0.000	0.000
62	A	17	HOH	0	-0.051	-0.034	14.826	0.005	0.005	0.000	0.000	0.000	0.000
63	A	20	HOH	0	-0.005	-0.007	16.773	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	21	HOH	0	-0.047	-0.033	13.168	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	24	HOH	0	-0.044	-0.034	14.709	0.016	0.016	0.000	0.000	0.000	0.000
66	A	28	HOH	0	-0.054	-0.051	24.833	0.003	0.003	0.000	0.000	0.000	0.000
67	A	29	HOH	0	0.019	0.015	18.043	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	34	HOH	0	-0.029	-0.022	18.503	0.001	0.001	0.000	0.000	0.000	0.000
69	A	35	HOH	0	0.010	0.009	18.013	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	36	HOH	0	-0.010	-0.007	18.166	0.002	0.002	0.000	0.000	0.000	0.000
71	A	37	HOH	0	0.028	0.023	26.229	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	47	HOH	0	-0.022	-0.017	15.608	0.005	0.005	0.000	0.000	0.000	0.000
73	A	50	HOH	0	0.022	0.018	14.237	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	53	HOH	0	-0.025	-0.014	9.822	0.040	0.040	0.000	0.000	0.000	0.000
75	A	54	HOH	0	-0.004	0.004	18.740	0.000	0.000	0.000	0.000	0.000	0.000
76	A	59	HOH	0	-0.026	-0.020	7.473	0.051	0.051	0.000	0.000	0.000	0.000
77	A	61	HOH	0	-0.006	-0.010	7.546	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	62	HOH	0	0.019	0.014	11.401	-0.069	-0.069	0.000	0.000	0.000	0.000
79	A	66	HOH	0	-0.051	-0.036	28.174	0.000	0.000	0.000	0.000	0.000	0.000
80	A	75	HOH	0	0.047	0.032	24.443	0.003	0.003	0.000	0.000	0.000	0.000
81	A	78	HOH	0	0.018	0.021	14.540	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	80	HOH	0	-0.063	-0.037	12.754	0.007	0.007	0.000	0.000	0.000	0.000
83	A	83	HOH	0	-0.042	-0.021	9.840	0.040	0.040	0.000	0.000	0.000	0.000
84	A	91	HOH	0	0.051	0.061	5.850	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	92	HOH	0	-0.051	-0.036	12.616	0.011	0.011	0.000	0.000	0.000	0.000
86	A	103	HOH	0	-0.031	-0.025	11.288	0.016	0.016	0.000	0.000	0.000	0.000
87	A	107	HOH	0	-0.026	-0.018	6.748	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:455:ACE)