FMO DATABASE

FMODB ID: XVK11

Calculation Name: 4UN2-B-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UN2

Chain ID: B

ChEMBL ID:

UniProt ID: P48510

Base Structure: X-ray

Registration Date: 2019-02-15

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	80
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-251946.38512
FMO2-HF: Nuclear repulsion	231905.830125
FMO2-HF: Total energy	-20040.554995
FMO2-MP2: Total energy	-20098.271955

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:326:ACE)

Summations of interaction energy for fragment #1(B:326: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.
-0.672	0.564	-0.015	-0.515	-0.705	-0.001

Interaction energy analysis for fragmet #1(B:326:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.009

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	B	328	PRO	0	-0.015	-0.018	3.810	0.804	1.810	-0.014	-0.458	-0.534	-0.001
4	B	329	GLU	-1	-0.872	-0.918	7.076	-0.345	-0.345	0.000	0.000	0.000	0.000
5	B	330	GLU	-1	-0.836	-0.884	4.597	-1.576	-1.496	-0.001	-0.017	-0.061	0.000
6	B	331	ARG	1	0.829	0.909	3.609	0.397	0.547	0.000	-0.040	-0.110	0.000
7	B	332	TYR	0	-0.034	-0.040	7.099	0.138	0.138	0.000	0.000	0.000	0.000
8	B	333	GLU	-1	-0.718	-0.814	10.087	-0.085	-0.085	0.000	0.000	0.000	0.000
9	B	334	HIS	0	0.012	-0.012	11.930	0.008	0.008	0.000	0.000	0.000	0.000
10	B	335	GLN	0	-0.029	-0.037	12.471	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	336	LEU	0	0.001	-0.007	12.100	0.000	0.000	0.000	0.000	0.000	0.000
12	B	337	ARG	1	0.852	0.931	15.815	0.076	0.076	0.000	0.000	0.000	0.000
13	B	338	GLN	0	-0.040	-0.008	18.147	0.008	0.008	0.000	0.000	0.000	0.000
14	B	339	LEU	0	0.011	-0.003	17.355	0.006	0.006	0.000	0.000	0.000	0.000
15	B	340	ASN	0	0.062	0.038	18.400	0.000	0.000	0.000	0.000	0.000	0.000
16	B	341	ASP	-1	-0.814	-0.877	21.671	-0.061	-0.061	0.000	0.000	0.000	0.000
17	B	342	MET	0	-0.111	-0.051	23.356	0.008	0.008	0.000	0.000	0.000	0.000
18	B	343	GLY	0	0.015	0.029	24.859	0.005	0.005	0.000	0.000	0.000	0.000
19	B	344	PHE	0	-0.061	-0.007	22.243	0.001	0.001	0.000	0.000	0.000	0.000
20	B	345	PHE	0	0.060	0.017	21.551	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	346	ASP	-1	-0.805	-0.875	20.571	-0.219	-0.219	0.000	0.000	0.000	0.000
22	B	347	PHE	0	0.082	0.032	11.786	0.008	0.008	0.000	0.000	0.000	0.000
23	B	348	ASP	-1	-0.811	-0.891	15.562	-0.422	-0.422	0.000	0.000	0.000	0.000
24	B	349	ARG	1	0.822	0.906	16.523	0.121	0.121	0.000	0.000	0.000	0.000
25	B	350	ASN	0	0.043	0.013	16.854	0.026	0.026	0.000	0.000	0.000	0.000
26	B	351	VAL	0	0.029	0.021	10.914	0.014	0.014	0.000	0.000	0.000	0.000
27	B	352	ALA	0	-0.067	-0.028	13.090	0.000	0.000	0.000	0.000	0.000	0.000
28	B	353	ALA	0	0.010	0.001	15.154	0.028	0.028	0.000	0.000	0.000	0.000
29	B	354	LEU	0	0.055	0.034	13.251	0.035	0.035	0.000	0.000	0.000	0.000
30	B	355	ARG	1	0.931	0.984	10.820	0.353	0.353	0.000	0.000	0.000	0.000
31	B	356	ARG	1	0.823	0.889	12.583	0.218	0.218	0.000	0.000	0.000	0.000
32	B	357	SER	0	-0.040	-0.016	15.987	0.022	0.022	0.000	0.000	0.000	0.000
33	B	358	GLY	0	0.023	0.022	12.999	0.026	0.026	0.000	0.000	0.000	0.000
34	B	359	GLY	0	-0.022	-0.018	13.068	0.045	0.045	0.000	0.000	0.000	0.000
35	B	360	SER	0	0.015	0.028	13.582	0.006	0.006	0.000	0.000	0.000	0.000
36	B	361	VAL	0	0.084	0.015	17.397	-0.018	-0.018	0.000	0.000	0.000	0.000
37	B	362	GLN	0	-0.008	-0.008	19.369	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	363	GLY	0	0.020	0.007	20.667	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	364	ALA	0	-0.044	-0.018	18.197	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	365	LEU	0	0.015	0.021	20.297	-0.009	-0.009	0.000	0.000	0.000	0.000
41	B	366	ASP	-1	-0.865	-0.938	23.558	-0.048	-0.048	0.000	0.000	0.000	0.000
42	B	367	SER	0	-0.075	-0.025	21.592	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	368	LEU	0	-0.041	-0.019	19.853	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	369	LEU	0	-0.003	0.010	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	370	NME	0	-0.035	0.006	26.916	0.003	0.003	0.000	0.000	0.000	0.000
46	A	2005	HOH	0	0.050	0.036	23.130	0.001	0.001	0.000	0.000	0.000	0.000
47	A	2043	HOH	0	0.004	0.007	24.811	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	2046	HOH	0	-0.046	-0.026	27.998	0.002	0.002	0.000	0.000	0.000	0.000
49	A	2047	HOH	0	-0.036	-0.026	27.873	0.002	0.002	0.000	0.000	0.000	0.000
50	B	2004	HOH	0	-0.002	0.007	10.627	0.005	0.005	0.000	0.000	0.000	0.000
51	B	2005	HOH	0	-0.010	-0.004	10.321	-0.015	-0.015	0.000	0.000	0.000	0.000
52	B	2007	HOH	0	0.012	0.013	8.539	-0.028	-0.028	0.000	0.000	0.000	0.000
53	B	2008	HOH	0	0.021	0.014	6.121	-0.068	-0.068	0.000	0.000	0.000	0.000
54	B	2009	HOH	0	0.026	0.021	10.257	-0.031	-0.031	0.000	0.000	0.000	0.000
55	B	2010	HOH	0	-0.050	-0.027	14.518	-0.016	-0.016	0.000	0.000	0.000	0.000
56	B	2011	HOH	0	0.006	0.004	14.128	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	2012	HOH	0	-0.003	-0.009	21.236	0.003	0.003	0.000	0.000	0.000	0.000
58	B	2013	HOH	0	-0.006	-0.008	17.876	0.001	0.001	0.000	0.000	0.000	0.000
59	B	2014	HOH	0	-0.032	-0.017	25.692	0.000	0.000	0.000	0.000	0.000	0.000
60	B	2016	HOH	0	-0.011	-0.015	19.853	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	2018	HOH	0	-0.046	-0.039	22.978	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	2020	HOH	0	-0.034	-0.035	20.893	0.005	0.005	0.000	0.000	0.000	0.000
63	B	2021	HOH	0	-0.026	-0.033	26.817	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	2022	HOH	0	0.009	-0.004	21.208	0.001	0.001	0.000	0.000	0.000	0.000
65	B	2023	HOH	0	0.008	0.006	24.846	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	2024	HOH	0	-0.062	-0.044	20.758	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	2025	HOH	0	0.011	0.008	19.332	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	2027	HOH	0	-0.027	-0.022	23.999	0.003	0.003	0.000	0.000	0.000	0.000
69	B	2028	HOH	0	-0.056	-0.042	12.783	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	2029	HOH	0	0.004	0.005	19.039	0.005	0.005	0.000	0.000	0.000	0.000
71	B	2030	HOH	0	-0.019	-0.018	21.292	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	2031	HOH	0	0.009	0.005	18.439	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	2032	HOH	0	-0.045	-0.023	14.387	0.006	0.006	0.000	0.000	0.000	0.000
74	B	2033	HOH	0	0.036	0.018	19.927	-0.008	-0.008	0.000	0.000	0.000	0.000
75	B	2034	HOH	0	-0.038	-0.024	14.654	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	2036	HOH	0	0.016	0.014	17.226	-0.003	-0.003	0.000	0.000	0.000	0.000
77	B	2037	HOH	0	0.005	-0.002	19.607	-0.004	-0.004	0.000	0.000	0.000	0.000
78	B	2039	HOH	0	-0.009	-0.018	22.550	-0.005	-0.005	0.000	0.000	0.000	0.000
79	B	2040	HOH	0	-0.037	-0.031	28.225	0.001	0.001	0.000	0.000	0.000	0.000
80	B	2041	HOH	0	-0.033	-0.024	26.040	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:326:ACE)