FMO DATABASE

FMODB ID: XYQM2

Calculation Name: 2DLB-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DLB

Chain ID: A

ChEMBL ID:

UniProt ID: O34498

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	72
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-353010.101678
FMO2-HF: Nuclear repulsion	325344.948406
FMO2-HF: Total energy	-27665.153272
FMO2-MP2: Total energy	-27745.338762

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:2001:ACE)

Summations of interaction energy for fragment #1(A:2001: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.
1.188	1.763	-0.01	-0.229	-0.336	0

Interaction energy analysis for fragmet #1(A:2001:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.010

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].
3	A	2003	GLY	0	0.008	0.017	3.818	1.236	1.811	-0.010	-0.229	-0.336
4	A	2004	TYR	0	-0.008	-0.008	4.820	-0.175	-0.175	0.000	0.000	0.000
5	A	2005	LEU	0	-0.003	0.013	9.452	0.094	0.094	0.000	0.000	0.000
6	A	2006	ASN	0	-0.013	-0.021	12.455	-0.026	-0.026	0.000	0.000	0.000
7	A	2007	ASN	0	-0.010	-0.006	15.164	0.014	0.014	0.000	0.000	0.000
8	A	2008	ILE	0	-0.005	-0.012	17.211	0.002	0.002	0.000	0.000	0.000
9	A	2009	ALA	0	0.025	0.025	20.842	-0.001	-0.001	0.000	0.000	0.000
10	A	2010	LEU	0	-0.021	-0.017	23.132	0.008	0.008	0.000	0.000	0.000
11	A	2011	ASN	0	0.005	0.010	26.535	-0.006	-0.006	0.000	0.000	0.000
12	A	2012	LEU	0	-0.022	-0.018	28.723	0.005	0.005	0.000	0.000	0.000
13	A	2013	GLU	-1	-0.807	-0.875	32.163	-0.011	-0.011	0.000	0.000	0.000
14	A	2014	ILE	0	-0.048	-0.025	35.330	0.003	0.003	0.000	0.000	0.000
15	A	2015	VAL	0	0.009	0.001	37.724	0.000	0.000	0.000	0.000	0.000
16	A	2016	LEU	0	0.032	0.008	41.369	0.000	0.000	0.000	0.000	0.000
17	A	2017	LYS	1	0.932	0.976	43.612	-0.001	-0.001	0.000	0.000	0.000
18	A	2018	ASN	0	-0.040	0.003	47.326	0.000	0.000	0.000	0.000	0.000
19	A	2019	LYS	1	0.949	0.961	49.978	0.003	0.003	0.000	0.000	0.000
20	A	2020	ALA	0	0.010	0.003	53.495	-0.001	-0.001	0.000	0.000	0.000
21	A	2021	ASP	-1	-0.907	-0.957	55.441	-0.007	-0.007	0.000	0.000	0.000
22	A	2022	SER	0	0.023	0.024	56.483	0.000	0.000	0.000	0.000	0.000
23	A	2023	PRO	0	0.053	0.023	52.655	0.000	0.000	0.000	0.000	0.000
24	A	2024	GLU	-1	-0.794	-0.903	51.790	-0.010	-0.010	0.000	0.000	0.000
25	A	2025	VAL	0	-0.030	-0.008	52.013	-0.001	-0.001	0.000	0.000	0.000
26	A	2026	SER	0	-0.058	-0.053	50.079	-0.001	-0.001	0.000	0.000	0.000
27	A	2027	GLU	-1	-0.768	-0.867	47.715	-0.013	-0.013	0.000	0.000	0.000
28	A	2028	THR	0	-0.040	-0.007	47.222	-0.002	-0.002	0.000	0.000	0.000
29	A	2029	LEU	0	-0.097	-0.059	47.901	-0.001	-0.001	0.000	0.000	0.000
30	A	2030	VAL	0	0.027	0.017	42.870	-0.001	-0.001	0.000	0.000	0.000
31	A	2031	THR	0	0.040	0.009	43.256	-0.001	-0.001	0.000	0.000	0.000
32	A	2032	ARG	1	0.914	0.968	43.102	0.016	0.016	0.000	0.000	0.000
33	A	2033	ILE	0	-0.055	-0.030	40.522	-0.001	-0.001	0.000	0.000	0.000
34	A	2034	CYS	0	-0.010	-0.008	38.952	-0.001	-0.001	0.000	0.000	0.000
35	A	2035	GLU	-1	-0.843	-0.918	38.346	-0.034	-0.034	0.000	0.000	0.000
36	A	2036	ASN	0	-0.084	-0.042	39.138	-0.004	-0.004	0.000	0.000	0.000
37	A	2037	LEU	0	-0.055	-0.032	34.963	-0.001	-0.001	0.000	0.000	0.000
38	A	2038	LEU	0	0.014	0.024	34.088	-0.003	-0.003	0.000	0.000	0.000
39	A	2039	LEU	0	-0.045	-0.021	32.661	-0.005	-0.005	0.000	0.000	0.000
40	A	2040	SER	0	-0.026	-0.009	31.268	-0.004	-0.004	0.000	0.000	0.000
41	A	2041	LYS	1	0.956	0.967	27.362	0.066	0.066	0.000	0.000	0.000
42	A	2042	GLU	-1	-0.968	-0.981	25.237	-0.043	-0.043	0.000	0.000	0.000
43	A	2043	VAL	0	-0.006	0.012	25.916	0.004	0.004	0.000	0.000	0.000
44	A	2044	SER	0	0.005	0.002	26.197	0.000	0.000	0.000	0.000	0.000
45	A	2045	PHE	0	0.019	0.009	25.968	0.001	0.001	0.000	0.000	0.000
46	A	2046	LEU	0	0.000	0.001	28.067	0.003	0.003	0.000	0.000	0.000
47	A	2047	LYS	1	0.846	0.922	22.835	-0.044	-0.044	0.000	0.000	0.000
48	A	2048	ALA	0	0.039	0.017	29.016	0.000	0.000	0.000	0.000	0.000
49	A	2049	ASP	-1	-0.895	-0.936	26.972	0.052	0.052	0.000	0.000	0.000
50	A	2050	GLY	0	-0.021	-0.009	30.490	0.001	0.001	0.000	0.000	0.000
51	A	2051	SER	0	-0.102	-0.052	26.446	-0.003	-0.003	0.000	0.000	0.000
52	A	2052	VAL	0	0.030	-0.002	27.720	-0.002	-0.002	0.000	0.000	0.000
53	A	2053	GLU	-1	-0.919	-0.955	20.018	0.035	0.035	0.000	0.000	0.000
54	A	2054	ASN	0	0.014	0.005	23.563	-0.001	-0.001	0.000	0.000	0.000
55	A	2055	PHE	0	0.007	0.005	19.696	-0.002	-0.002	0.000	0.000	0.000
56	A	2056	LYS	1	0.954	0.972	20.535	0.130	0.130	0.000	0.000	0.000
57	A	2057	LEU	0	-0.014	0.004	22.773	-0.003	-0.003	0.000	0.000	0.000
58	A	2058	SER	0	-0.084	-0.052	23.308	0.000	0.000	0.000	0.000	0.000
59	A	2059	ASH	0	-0.099	-0.122	25.456	-0.004	-0.004	0.000	0.000	0.000
60	A	2060	MET	0	-0.014	0.000	28.493	0.003	0.003	0.000	0.000	0.000
61	A	2061	GLU	-1	-0.839	-0.848	31.321	-0.052	-0.052	0.000	0.000	0.000
62	A	2062	TYR	0	-0.068	-0.055	34.059	0.003	0.003	0.000	0.000	0.000
63	A	2063	GLU	-1	-0.918	-0.959	36.754	-0.022	-0.022	0.000	0.000	0.000
64	A	2064	ILE	0	-0.045	-0.016	39.765	0.001	0.001	0.000	0.000	0.000
65	A	2065	THR	0	-0.013	-0.006	39.729	-0.001	-0.001	0.000	0.000	0.000
66	A	2066	ASN	0	-0.021	-0.022	42.624	0.000	0.000	0.000	0.000	0.000
67	A	2067	THR	0	-0.063	-0.059	45.728	0.000	0.000	0.000	0.000	0.000
68	A	2068	GLU	-1	-0.998	-1.000	47.856	-0.002	-0.002	0.000	0.000	0.000
69	A	2069	GLU	-1	-0.965	-0.971	50.965	-0.003	-0.003	0.000	0.000	0.000
70	A	2070	LEU	0	-0.052	-0.036	50.190	0.001	0.001	0.000	0.000	0.000
71	A	2071	PRO	0	0.009	0.005	54.094	0.000	0.000	0.000	0.000	0.000
72	A	2072	NME	0	-0.007	0.000	56.867	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2001:ACE)