FMO DATABASE

FMODB ID: XVQJ1

Calculation Name: 2QFA-B-Xray19

Preferred Name: Baculoviral IAP repeat-containing protein 5

Target Type: SINGLE PROTEIN

Ligand Name: 2-(n-morpholino)-ethanesulfonic acid

ligand 3-letter code: MES

PDB ID: 2QFA

Chain ID: B

ChEMBL ID: CHEMBL5989

UniProt ID: O15392

Base Structure: X-ray

Registration Date: 2018-06-04

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	106
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-357671.301339
FMO2-HF: Nuclear repulsion	328052.18973
FMO2-HF: Total energy	-29619.111609
FMO2-MP2: Total energy	-29705.664836

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:15:SER)

Summations of interaction energy for fragment #1(B:15:SER)

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.
-19.581	-15.093	7.702	-4.799	-7.391	0.042

Interaction energy analysis for fragmet #1(B:15:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.092 / q_NPA : 0.035

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	17	ARG	1	0.963	0.983	2.830	-1.994	0.929	0.432	-1.482	-1.874	0.008
4	B	18	ARG	1	0.996	0.999	2.090	-8.881	-8.522	7.243	-2.911	-4.691	0.032
5	B	19	ARG	1	1.017	1.015	3.634	-5.970	-4.764	0.027	-0.406	-0.826	0.002
6	B	20	LYS	1	0.994	1.007	5.458	-1.234	-1.234	0.000	0.000	0.000	0.000
7	B	21	LEU	0	0.015	0.013	6.792	-0.294	-0.294	0.000	0.000	0.000	0.000
8	B	22	ALA	0	0.018	0.009	7.759	-0.227	-0.227	0.000	0.000	0.000	0.000
9	B	23	SER	0	-0.008	-0.002	9.435	-0.185	-0.185	0.000	0.000	0.000	0.000
10	B	24	PHE	0	0.033	0.016	11.441	-0.080	-0.080	0.000	0.000	0.000	0.000
11	B	25	LEU	0	0.042	0.006	11.648	-0.066	-0.066	0.000	0.000	0.000	0.000
12	B	26	LYS	1	0.878	0.957	11.225	-0.746	-0.746	0.000	0.000	0.000	0.000
13	B	27	ASP	-1	-0.903	-0.922	15.524	0.250	0.250	0.000	0.000	0.000	0.000
14	B	28	PHE	0	0.043	0.026	17.198	-0.037	-0.037	0.000	0.000	0.000	0.000
15	B	29	ASP	-1	-0.822	-0.905	17.172	0.216	0.216	0.000	0.000	0.000	0.000
16	B	30	ARG	1	0.949	0.983	18.072	-0.320	-0.320	0.000	0.000	0.000	0.000
17	B	31	GLU	-1	-0.786	-0.839	21.663	0.147	0.147	0.000	0.000	0.000	0.000
18	B	32	VAL	0	-0.016	-0.006	22.205	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	33	GLU	-1	-0.857	-0.929	24.076	0.100	0.100	0.000	0.000	0.000	0.000
20	B	34	ILE	0	-0.032	-0.021	25.970	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	35	ARG	1	0.821	0.874	26.254	-0.135	-0.135	0.000	0.000	0.000	0.000
22	B	36	ILE	0	0.010	0.021	27.152	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	37	LYS	1	0.941	0.977	30.240	-0.099	-0.099	0.000	0.000	0.000	0.000
24	B	38	GLN	0	-0.018	-0.004	32.003	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	39	ILE	0	0.028	0.016	31.269	-0.006	-0.006	0.000	0.000	0.000	0.000
26	B	40	GLU	-1	-0.862	-0.921	34.588	0.047	0.047	0.000	0.000	0.000	0.000
27	B	41	SER	0	-0.032	-0.024	36.358	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	42	ASP	-1	-0.766	-0.855	37.354	0.063	0.063	0.000	0.000	0.000	0.000
29	B	43	ARG	1	0.904	0.962	38.912	-0.046	-0.046	0.000	0.000	0.000	0.000
30	B	44	GLN	0	-0.037	-0.016	40.453	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	45	ASN	0	0.066	0.040	42.069	-0.004	-0.004	0.000	0.000	0.000	0.000
32	B	46	LEU	0	0.026	0.030	43.637	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	47	LEU	0	-0.013	-0.009	43.990	-0.003	-0.003	0.000	0.000	0.000	0.000
34	B	48	LYS	1	0.906	0.964	46.751	-0.038	-0.038	0.000	0.000	0.000	0.000
35	B	49	GLU	-1	-0.874	-0.953	48.167	0.033	0.033	0.000	0.000	0.000	0.000
36	B	50	VAL	0	-0.004	0.000	49.036	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	51	ASP	-1	-0.881	-0.939	51.172	0.028	0.028	0.000	0.000	0.000	0.000
38	B	52	ASN	0	-0.024	-0.021	52.717	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	53	LEU	0	0.007	0.014	52.283	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	54	TYR	0	0.043	0.030	54.418	-0.002	-0.002	0.000	0.000	0.000	0.000
41	B	55	ASN	0	-0.009	0.005	56.451	-0.002	-0.002	0.000	0.000	0.000	0.000
42	B	56	ILE	0	-0.005	0.007	56.962	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	57	GLU	-1	-0.770	-0.848	59.611	0.021	0.021	0.000	0.000	0.000	0.000
44	B	58	ILE	0	0.009	0.005	60.557	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	59	LEU	0	-0.047	-0.025	63.207	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	60	ARG	1	0.819	0.898	60.653	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	61	LEU	0	0.001	0.026	65.848	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	62	PRO	0	0.024	0.009	68.306	0.000	0.000	0.000	0.000	0.000	0.000
49	B	63	LYS	1	0.820	0.883	71.670	-0.015	-0.015	0.000	0.000	0.000	0.000
50	B	64	ALA	0	0.003	-0.009	73.160	0.000	0.000	0.000	0.000	0.000	0.000
51	B	65	LEU	0	0.029	0.020	70.967	0.000	0.000	0.000	0.000	0.000	0.000
52	B	66	ARG	1	0.881	0.951	67.427	-0.018	-0.018	0.000	0.000	0.000	0.000
53	B	67	GLU	-1	-0.888	-0.921	69.995	0.014	0.014	0.000	0.000	0.000	0.000
54	B	68	MET	0	0.016	0.028	72.208	0.000	0.000	0.000	0.000	0.000	0.000
55	B	69	ASN	0	0.010	0.011	71.274	0.000	0.000	0.000	0.000	0.000	0.000
56	B	70	TRP	0	0.033	-0.006	63.357	0.000	0.000	0.000	0.000	0.000	0.000
57	B	71	LEU	0	0.001	0.007	66.667	0.000	0.000	0.000	0.000	0.000	0.000
58	B	72	ASP	-1	-0.779	-0.885	69.347	0.009	0.009	0.000	0.000	0.000	0.000
59	B	73	TYR	0	-0.002	0.011	66.628	0.000	0.000	0.000	0.000	0.000	0.000
60	B	74	PHE	0	-0.049	-0.028	63.858	0.000	0.000	0.000	0.000	0.000	0.000
61	B	75	ALA	0	-0.058	-0.015	68.309	0.000	0.000	0.000	0.000	0.000	0.000
62	B	76	LEU	-1	-0.964	-0.959	70.735	0.010	0.010	0.000	0.000	0.000	0.000
63	A	1012	HOH	0	-0.006	-0.007	60.164	0.000	0.000	0.000	0.000	0.000	0.000
64	B	77	HOH	0	0.027	0.018	65.000	0.000	0.000	0.000	0.000	0.000	0.000
65	B	78	HOH	0	-0.027	-0.021	75.305	0.000	0.000	0.000	0.000	0.000	0.000
66	B	79	HOH	0	-0.037	-0.033	36.024	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	80	HOH	0	-0.035	-0.025	21.934	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	81	HOH	0	0.053	0.030	71.975	0.000	0.000	0.000	0.000	0.000	0.000
69	B	83	HOH	0	-0.057	-0.035	16.838	0.000	0.000	0.000	0.000	0.000	0.000
70	B	84	HOH	0	-0.031	-0.023	42.147	0.000	0.000	0.000	0.000	0.000	0.000
71	B	85	HOH	0	-0.048	-0.026	76.962	0.000	0.000	0.000	0.000	0.000	0.000
72	B	86	HOH	0	-0.034	-0.025	35.354	0.001	0.001	0.000	0.000	0.000	0.000
73	B	87	HOH	0	-0.017	-0.014	11.201	0.018	0.018	0.000	0.000	0.000	0.000
74	B	88	HOH	0	-0.002	-0.002	20.098	-0.004	-0.004	0.000	0.000	0.000	0.000
75	B	89	HOH	0	-0.062	-0.047	63.899	0.000	0.000	0.000	0.000	0.000	0.000
76	B	90	HOH	0	-0.065	-0.052	58.341	0.000	0.000	0.000	0.000	0.000	0.000
77	B	91	HOH	0	-0.019	-0.030	68.766	0.000	0.000	0.000	0.000	0.000	0.000
78	B	92	HOH	0	-0.044	-0.033	63.375	0.000	0.000	0.000	0.000	0.000	0.000
79	B	93	HOH	0	-0.034	-0.025	8.227	0.014	0.014	0.000	0.000	0.000	0.000
80	B	94	HOH	0	-0.017	-0.020	54.353	0.000	0.000	0.000	0.000	0.000	0.000
81	B	95	HOH	0	-0.009	-0.012	6.405	-0.127	-0.127	0.000	0.000	0.000	0.000
82	B	96	HOH	0	-0.036	-0.025	18.305	0.004	0.004	0.000	0.000	0.000	0.000
83	B	98	HOH	0	0.036	0.021	14.244	0.030	0.030	0.000	0.000	0.000	0.000
84	B	99	HOH	0	-0.053	-0.032	69.144	0.000	0.000	0.000	0.000	0.000	0.000
85	B	100	HOH	0	-0.044	-0.034	24.041	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	101	HOH	0	-0.046	-0.032	12.239	0.016	0.016	0.000	0.000	0.000	0.000
87	B	107	HOH	0	-0.056	-0.036	61.819	0.000	0.000	0.000	0.000	0.000	0.000
88	B	108	HOH	0	-0.034	-0.026	47.168	0.001	0.001	0.000	0.000	0.000	0.000
89	B	110	HOH	0	-0.053	-0.037	37.109	0.001	0.001	0.000	0.000	0.000	0.000
90	B	113	HOH	0	-0.010	-0.009	15.166	0.030	0.030	0.000	0.000	0.000	0.000
91	B	118	HOH	0	0.038	0.023	9.012	-0.021	-0.021	0.000	0.000	0.000	0.000
92	B	119	HOH	0	-0.038	-0.026	69.030	0.000	0.000	0.000	0.000	0.000	0.000
93	B	120	HOH	0	-0.034	-0.018	73.928	0.000	0.000	0.000	0.000	0.000	0.000
94	B	123	HOH	0	-0.034	-0.028	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	124	HOH	0	-0.046	-0.038	20.940	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	125	HOH	0	-0.050	-0.043	44.851	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	131	HOH	0	0.034	0.020	58.413	0.000	0.000	0.000	0.000	0.000	0.000
98	B	133	HOH	0	-0.025	-0.015	66.691	0.000	0.000	0.000	0.000	0.000	0.000
99	B	134	HOH	0	-0.025	-0.017	55.036	0.000	0.000	0.000	0.000	0.000	0.000
100	B	143	HOH	0	0.003	0.004	40.088	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	144	HOH	0	-0.052	-0.059	25.072	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	145	HOH	0	-0.041	-0.030	74.323	0.000	0.000	0.000	0.000	0.000	0.000
103	B	148	HOH	0	0.039	0.024	29.450	0.002	0.002	0.000	0.000	0.000	0.000
104	B	149	HOH	0	-0.019	-0.012	14.448	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	173	HOH	0	-0.012	-0.008	39.342	0.001	0.001	0.000	0.000	0.000	0.000
106	C	104	HOH	0	0.029	0.015	10.295	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:15:SER)