FMO DATABASE

FMODB ID: XYVJ2

Calculation Name: 2QFA-C-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: C

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	93
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-242831.168293
FMO2-HF: Nuclear repulsion	219313.568114
FMO2-HF: Total energy	-23517.600179
FMO2-MP2: Total energy	-23581.080489

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(C:2:ACE)

Summations of interaction energy for fragment #1(C:2: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.
0.45	1.73	0.374	-0.78	-0.873	-0.003

Interaction energy analysis for fragmet #1(C:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.003

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	C	4	THR	0	0.007	-0.005	3.868	0.852	1.578	-0.009	-0.333	-0.383	0.000
4	C	5	ALA	0	0.031	0.019	6.941	0.017	0.017	0.000	0.000	0.000	0.000
5	C	6	PRO	0	-0.012	0.004	10.624	0.025	0.025	0.000	0.000	0.000	0.000
6	C	7	GLY	0	0.041	0.024	13.168	0.064	0.064	0.000	0.000	0.000	0.000
7	C	8	PRO	0	0.047	0.014	13.406	-0.041	-0.041	0.000	0.000	0.000	0.000
8	C	9	ILE	0	0.029	0.023	13.836	0.006	0.006	0.000	0.000	0.000	0.000
9	C	10	HIS	0	0.003	0.025	8.686	-0.016	-0.016	0.000	0.000	0.000	0.000
10	C	11	LEU	0	-0.012	-0.008	9.862	0.015	0.015	0.000	0.000	0.000	0.000
11	C	12	LEU	0	-0.016	0.008	11.736	0.035	0.035	0.000	0.000	0.000	0.000
12	C	13	GLU	-1	-0.760	-0.852	7.673	0.213	0.213	0.000	0.000	0.000	0.000
13	C	14	LEU	0	-0.020	0.000	5.176	0.116	0.116	0.000	0.000	0.000	0.000
14	C	15	CYS	0	-0.026	-0.031	7.869	0.087	0.087	0.000	0.000	0.000	0.000
15	C	16	ASP	-1	-0.740	-0.815	10.993	0.160	0.160	0.000	0.000	0.000	0.000
16	C	17	GLN	0	-0.024	-0.004	3.097	-0.522	-0.288	0.015	-0.097	-0.153	0.000
17	C	18	LYS	1	0.906	0.939	7.062	0.085	0.085	0.000	0.000	0.000	0.000
18	C	19	LEU	0	0.013	0.023	9.570	-0.008	-0.008	0.000	0.000	0.000	0.000
19	C	20	MET	0	0.030	0.004	10.759	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	21	GLU	-1	-0.789	-0.859	6.433	1.124	1.124	0.000	0.000	0.000	0.000
21	C	22	PHE	0	-0.006	0.001	11.255	-0.042	-0.042	0.000	0.000	0.000	0.000
22	C	23	LEU	0	0.017	-0.001	14.408	-0.025	-0.025	0.000	0.000	0.000	0.000
23	C	24	CYS	0	0.030	0.021	13.488	-0.008	-0.008	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.026	-0.016	14.556	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	26	MET	0	-0.022	-0.016	16.193	-0.029	-0.029	0.000	0.000	0.000	0.000
26	C	27	ASP	-1	-0.819	-0.884	18.538	0.201	0.201	0.000	0.000	0.000	0.000
27	C	28	ASN	0	-0.015	-0.020	15.887	-0.037	-0.037	0.000	0.000	0.000	0.000
28	C	29	LYS	1	0.894	0.967	16.595	-0.204	-0.204	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.773	-0.864	21.336	0.107	0.107	0.000	0.000	0.000	0.000
30	C	31	LEU	0	-0.014	-0.010	22.767	-0.014	-0.014	0.000	0.000	0.000	0.000
31	C	32	VAL	0	0.062	0.044	22.792	-0.010	-0.010	0.000	0.000	0.000	0.000
32	C	33	TRP	0	0.012	0.014	25.352	-0.013	-0.013	0.000	0.000	0.000	0.000
33	C	34	LEU	0	-0.045	-0.030	27.295	-0.010	-0.010	0.000	0.000	0.000	0.000
34	C	35	GLU	-1	-0.857	-0.915	27.347	0.119	0.119	0.000	0.000	0.000	0.000
35	C	36	GLU	-1	-0.754	-0.861	27.148	0.103	0.103	0.000	0.000	0.000	0.000
36	C	37	ILE	0	-0.038	-0.005	31.008	-0.008	-0.008	0.000	0.000	0.000	0.000
37	C	38	GLN	0	-0.071	-0.034	33.369	-0.007	-0.007	0.000	0.000	0.000	0.000
38	C	39	GLU	-1	-0.819	-0.885	32.726	0.078	0.078	0.000	0.000	0.000	0.000
39	C	40	GLU	-1	-0.745	-0.839	35.109	0.052	0.052	0.000	0.000	0.000	0.000
40	C	41	ALA	0	-0.043	-0.025	36.829	-0.005	-0.005	0.000	0.000	0.000	0.000
41	C	42	GLU	-1	-0.876	-0.939	37.455	0.061	0.061	0.000	0.000	0.000	0.000
42	C	43	ARG	1	0.820	0.927	37.506	-0.059	-0.059	0.000	0.000	0.000	0.000
43	C	44	MET	0	-0.047	-0.017	41.012	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	45	PHE	0	-0.049	-0.030	42.180	-0.003	-0.003	0.000	0.000	0.000	0.000
45	C	46	THR	0	-0.035	-0.032	43.303	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	47	ARG	0	-0.078	-0.031	41.493	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	92	HOH	0	0.031	0.023	13.135	0.012	0.012	0.000	0.000	0.000	0.000
48	B	117	HOH	0	-0.053	-0.051	9.090	0.059	0.059	0.000	0.000	0.000	0.000
49	C	48	HOH	0	-0.041	-0.024	37.684	0.000	0.000	0.000	0.000	0.000	0.000
50	C	49	HOH	0	-0.008	0.001	16.970	0.003	0.003	0.000	0.000	0.000	0.000
51	C	50	HOH	0	-0.016	-0.003	11.474	0.004	0.004	0.000	0.000	0.000	0.000
52	C	52	HOH	0	-0.052	-0.027	23.629	0.000	0.000	0.000	0.000	0.000	0.000
53	C	53	HOH	0	-0.034	-0.025	32.766	-0.001	-0.001	0.000	0.000	0.000	0.000
54	C	54	HOH	0	-0.023	-0.028	11.623	0.018	0.018	0.000	0.000	0.000	0.000
55	C	56	HOH	0	-0.044	-0.031	17.425	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	57	HOH	0	-0.056	-0.041	17.749	0.014	0.014	0.000	0.000	0.000	0.000
57	C	58	HOH	0	-0.022	-0.023	11.825	0.016	0.016	0.000	0.000	0.000	0.000
58	C	59	HOH	0	-0.049	-0.027	39.502	0.000	0.000	0.000	0.000	0.000	0.000
59	C	62	HOH	0	-0.074	-0.060	23.891	0.004	0.004	0.000	0.000	0.000	0.000
60	C	63	HOH	0	-0.027	-0.016	13.765	-0.008	-0.008	0.000	0.000	0.000	0.000
61	C	64	HOH	0	-0.050	-0.041	34.643	-0.001	-0.001	0.000	0.000	0.000	0.000
62	C	65	HOH	0	0.022	0.025	10.185	-0.020	-0.020	0.000	0.000	0.000	0.000
63	C	66	HOH	0	-0.060	-0.040	14.969	-0.007	-0.007	0.000	0.000	0.000	0.000
64	C	67	HOH	0	0.008	0.004	8.473	-0.069	-0.069	0.000	0.000	0.000	0.000
65	C	68	HOH	0	-0.052	-0.035	27.188	0.000	0.000	0.000	0.000	0.000	0.000
66	C	69	HOH	0	-0.087	-0.069	21.057	0.003	0.003	0.000	0.000	0.000	0.000
67	C	71	HOH	0	-0.008	0.001	27.340	0.002	0.002	0.000	0.000	0.000	0.000
68	C	72	HOH	0	-0.005	-0.005	7.365	0.042	0.042	0.000	0.000	0.000	0.000
69	C	73	HOH	0	-0.051	-0.053	14.018	-0.009	-0.009	0.000	0.000	0.000	0.000
70	C	75	HOH	0	-0.053	-0.037	13.117	0.002	0.002	0.000	0.000	0.000	0.000
71	C	76	HOH	0	-0.031	-0.019	11.447	-0.006	-0.006	0.000	0.000	0.000	0.000
72	C	78	HOH	0	-0.025	-0.009	25.775	0.000	0.000	0.000	0.000	0.000	0.000
73	C	79	HOH	0	-0.006	-0.006	10.041	0.001	0.001	0.000	0.000	0.000	0.000
74	C	80	HOH	0	-0.028	-0.025	9.060	0.020	0.020	0.000	0.000	0.000	0.000
75	C	81	HOH	0	-0.038	-0.016	27.369	-0.001	-0.001	0.000	0.000	0.000	0.000
76	C	83	HOH	0	-0.034	-0.026	21.192	0.007	0.007	0.000	0.000	0.000	0.000
77	C	85	HOH	0	-0.071	-0.070	9.079	-0.021	-0.021	0.000	0.000	0.000	0.000
78	C	88	HOH	0	-0.024	-0.019	14.617	-0.007	-0.007	0.000	0.000	0.000	0.000
79	C	90	HOH	0	-0.009	-0.010	14.833	0.005	0.005	0.000	0.000	0.000	0.000
80	C	92	HOH	0	0.017	0.023	35.262	0.001	0.001	0.000	0.000	0.000	0.000
81	C	95	HOH	0	-0.030	-0.020	43.947	0.001	0.001	0.000	0.000	0.000	0.000
82	C	98	HOH	0	-0.027	-0.011	7.173	-0.088	-0.088	0.000	0.000	0.000	0.000
83	C	99	HOH	0	-0.017	-0.020	7.160	-0.070	-0.070	0.000	0.000	0.000	0.000
84	C	104	HOH	0	-0.041	-0.022	48.659	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	106	HOH	0	-0.047	-0.033	25.170	0.004	0.004	0.000	0.000	0.000	0.000
86	C	107	HOH	0	-0.045	-0.035	32.659	0.002	0.002	0.000	0.000	0.000	0.000
87	C	109	HOH	0	0.003	-0.004	4.259	-0.373	-0.355	0.000	-0.010	-0.007	0.000
88	C	112	HOH	0	-0.031	-0.030	30.529	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	116	HOH	0	-0.009	-0.002	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	117	HOH	0	-0.004	-0.013	39.599	-0.001	-0.001	0.000	0.000	0.000	0.000
91	C	119	HOH	0	0.005	0.001	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	120	HOH	0	-0.061	-0.035	25.986	0.004	0.004	0.000	0.000	0.000	0.000
93	C	122	HOH	0	-0.003	-0.005	2.913	-1.506	-1.204	0.368	-0.340	-0.330	-0.003

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:ACE)