FMO DATABASE

FMODB ID: P5NZZ

Calculation Name: 3HPW-C-Xray26

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HPW

Chain ID: C

ChEMBL ID:

UniProt ID: P62552

Base Structure: X-ray

Registration Date: 2018-07-26

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	74
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-160280.457711
FMO2-HF: Nuclear repulsion	142837.274763
FMO2-HF: Total energy	-17443.182948
FMO2-MP2: Total energy	-17491.627781

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:39:ACE)

Summations of interaction energy for fragment #1(C:39: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.
2.645	3.949	-0.01	-0.497	-0.797	0

Interaction energy analysis for fragmet #1(C:39:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.073 / q_NPA : 0.027

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	C	41	ALA	0	0.066	0.034	3.842	0.502	1.430	-0.011	-0.396	-0.522
4	C	42	GLU	-1	-0.763	-0.861	4.021	0.295	0.428	0.000	-0.026	-0.106
5	C	43	ARG	1	0.991	1.015	3.867	2.094	2.337	0.001	-0.075	-0.169
6	C	44	TRP	0	0.001	0.006	6.471	0.102	0.102	0.000	0.000	0.000
7	C	45	LYS	1	0.916	0.953	8.661	-0.136	-0.136	0.000	0.000	0.000
8	C	46	ALA	0	0.034	0.012	9.139	0.032	0.032	0.000	0.000	0.000
9	C	47	GLU	-1	-0.940	-0.961	10.569	-0.239	-0.239	0.000	0.000	0.000
10	C	48	ASN	0	-0.053	-0.035	12.532	0.054	0.054	0.000	0.000	0.000
11	C	49	GLN	0	-0.028	0.013	13.973	0.015	0.015	0.000	0.000	0.000
12	C	50	GLU	-1	-0.860	-0.912	15.583	-0.050	-0.050	0.000	0.000	0.000
13	C	51	GLY	0	0.112	0.056	18.221	0.009	0.009	0.000	0.000	0.000
14	C	52	MET	0	-0.048	-0.031	16.452	0.000	0.000	0.000	0.000	0.000
15	C	53	ALA	0	0.015	0.013	19.421	0.010	0.010	0.000	0.000	0.000
16	C	54	GLU	-1	-0.803	-0.891	21.431	-0.056	-0.056	0.000	0.000	0.000
17	C	55	VAL	0	0.014	0.006	22.587	0.004	0.004	0.000	0.000	0.000
18	C	56	ALA	0	-0.012	0.003	23.255	0.004	0.004	0.000	0.000	0.000
19	C	57	ARG	1	0.863	0.925	23.464	0.029	0.029	0.000	0.000	0.000
20	C	58	PHE	0	0.001	0.010	27.208	0.002	0.002	0.000	0.000	0.000
21	C	59	ILE	0	-0.009	-0.005	27.016	0.001	0.001	0.000	0.000	0.000
22	C	60	GLU	-1	-0.909	-0.939	28.981	-0.007	-0.007	0.000	0.000	0.000
23	C	61	MET	0	-0.092	-0.024	31.016	0.003	0.003	0.000	0.000	0.000
24	C	62	ASN	0	-0.057	0.020	32.487	0.000	0.000	0.000	0.000	0.000
25	C	63	GLY	0	0.076	0.066	33.399	0.001	0.001	0.000	0.000	0.000
26	C	64	SER	0	0.027	0.017	30.684	-0.006	-0.006	0.000	0.000	0.000
27	C	65	PHE	0	0.075	0.027	31.873	0.001	0.001	0.000	0.000	0.000
28	C	66	ALA	0	0.025	0.011	29.968	0.001	0.001	0.000	0.000	0.000
29	C	67	ASP	-1	-0.855	-0.937	32.090	-0.011	-0.011	0.000	0.000	0.000
30	C	68	GLU	-1	-0.889	-0.928	34.261	-0.023	-0.023	0.000	0.000	0.000
31	C	69	ASN	0	-0.035	-0.027	35.333	0.001	0.001	0.000	0.000	0.000
32	C	70	ARG	1	0.789	0.908	32.375	0.009	0.009	0.000	0.000	0.000
33	C	71	ASP	-1	-0.863	-0.918	35.702	-0.014	-0.014	0.000	0.000	0.000
34	C	72	TRP	-1	-0.885	-0.930	30.498	-0.003	-0.003	0.000	0.000	0.000
35	A	112	HOH	0	-0.045	-0.026	38.412	0.001	0.001	0.000	0.000	0.000
36	A	180	HOH	0	-0.017	0.002	31.857	0.001	0.001	0.000	0.000	0.000
37	B	260	HOH	0	-0.034	-0.019	39.129	0.000	0.000	0.000	0.000	0.000
38	B	283	HOH	0	-0.042	-0.022	39.396	0.001	0.001	0.000	0.000	0.000
39	B	321	HOH	0	0.025	0.007	33.172	0.001	0.001	0.000	0.000	0.000
40	C	25	HOH	0	-0.012	-0.018	27.337	0.002	0.002	0.000	0.000	0.000
41	C	73	HOH	0	-0.019	-0.013	21.360	-0.005	-0.005	0.000	0.000	0.000
42	C	74	HOH	0	-0.001	0.002	17.264	0.008	0.008	0.000	0.000	0.000
43	C	75	HOH	0	-0.028	-0.023	32.699	-0.001	-0.001	0.000	0.000	0.000
44	C	76	HOH	0	-0.048	-0.070	31.905	-0.001	-0.001	0.000	0.000	0.000
45	C	77	HOH	0	0.004	0.005	14.772	0.009	0.009	0.000	0.000	0.000
46	C	78	HOH	0	-0.013	-0.011	13.502	-0.004	-0.004	0.000	0.000	0.000
47	C	79	HOH	0	-0.001	-0.014	16.495	0.006	0.006	0.000	0.000	0.000
48	C	80	HOH	0	-0.066	-0.046	27.331	-0.001	-0.001	0.000	0.000	0.000
49	C	81	HOH	0	0.014	0.009	35.173	0.000	0.000	0.000	0.000	0.000
50	C	82	HOH	0	-0.024	-0.017	23.917	0.002	0.002	0.000	0.000	0.000
51	C	83	HOH	0	-0.032	-0.020	8.535	0.024	0.024	0.000	0.000	0.000
52	C	84	HOH	0	-0.058	-0.035	35.954	-0.001	-0.001	0.000	0.000	0.000
53	C	85	HOH	0	-0.037	-0.030	35.490	0.001	0.001	0.000	0.000	0.000
54	C	86	HOH	0	-0.077	-0.054	23.204	0.004	0.004	0.000	0.000	0.000
55	C	87	HOH	0	-0.046	-0.027	36.825	0.001	0.001	0.000	0.000	0.000
56	C	89	HOH	0	-0.018	-0.020	18.703	0.004	0.004	0.000	0.000	0.000
57	C	90	HOH	0	-0.024	-0.010	37.402	0.000	0.000	0.000	0.000	0.000
58	C	91	HOH	0	-0.057	-0.029	36.779	0.001	0.001	0.000	0.000	0.000
59	C	92	HOH	0	-0.027	-0.024	33.782	0.000	0.000	0.000	0.000	0.000
60	C	93	HOH	0	-0.041	-0.019	31.994	0.001	0.001	0.000	0.000	0.000
61	C	95	HOH	0	-0.055	-0.034	39.151	-0.001	-0.001	0.000	0.000	0.000
62	C	96	HOH	0	-0.031	-0.016	9.725	-0.014	-0.014	0.000	0.000	0.000
63	C	101	HOH	0	0.004	0.005	21.775	0.004	0.004	0.000	0.000	0.000
64	C	102	HOH	0	-0.021	-0.017	30.631	0.001	0.001	0.000	0.000	0.000
65	C	105	HOH	0	-0.029	-0.017	40.251	0.001	0.001	0.000	0.000	0.000
66	C	106	HOH	0	0.001	-0.001	36.981	0.001	0.001	0.000	0.000	0.000
67	C	107	HOH	0	-0.013	-0.032	34.600	0.000	0.000	0.000	0.000	0.000
68	C	110	HOH	0	0.014	0.029	27.443	0.003	0.003	0.000	0.000	0.000
69	C	111	HOH	0	-0.003	-0.008	29.911	0.000	0.000	0.000	0.000	0.000
70	C	112	HOH	0	-0.010	-0.021	27.386	0.002	0.002	0.000	0.000	0.000
71	C	115	HOH	0	-0.039	-0.021	27.087	0.002	0.002	0.000	0.000	0.000
72	C	116	HOH	0	-0.051	-0.048	7.962	-0.009	-0.009	0.000	0.000	0.000
73	C	119	HOH	0	0.035	0.030	34.827	-0.001	-0.001	0.000	0.000	0.000
74	C	120	HOH	0	0.029	0.016	13.379	-0.022	-0.022	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:39:ACE)