FMO DATABASE

FMODB ID: PKRL3

Calculation Name: 4NOA-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NOA

Chain ID: A

ChEMBL ID:

UniProt ID: G3XD43

Base Structure: X-ray

Registration Date: 2018-03-01

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-789377.152797
FMO2-HF: Nuclear repulsion	747985.410747
FMO2-HF: Total energy	-41391.74205
FMO2-MP2: Total energy	-41511.907918

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(A:26:ACE)

Summations of interaction energy for fragment #1(A:26: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.
1.318	2.14	-0.009	-0.325	-0.488	0

Interaction energy analysis for fragmet #1(A:26:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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

Sort

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	28	THR	0	0.006	0.015	3.835	1.163	1.985	-0.009	-0.325	-0.488
4	A	29	ILE	0	0.033	0.013	5.752	-0.232	-0.232	0.000	0.000	0.000
5	A	30	ARG	1	0.863	0.905	8.759	0.104	0.104	0.000	0.000	0.000
6	A	31	SER	0	0.036	0.018	5.393	-0.066	-0.066	0.000	0.000	0.000
7	A	32	ASN	0	0.006	-0.003	7.207	-0.330	-0.330	0.000	0.000	0.000
8	A	33	ARG	1	0.828	0.900	9.011	0.419	0.419	0.000	0.000	0.000
9	A	34	THR	0	0.040	0.037	10.725	0.053	0.053	0.000	0.000	0.000
10	A	35	GLU	-1	-0.746	-0.835	11.557	-0.660	-0.660	0.000	0.000	0.000
11	A	36	GLY	0	0.007	-0.008	13.210	0.071	0.071	0.000	0.000	0.000
12	A	37	GLN	0	-0.026	-0.030	14.375	0.044	0.044	0.000	0.000	0.000
13	A	38	ALA	0	0.001	0.001	15.896	0.044	0.044	0.000	0.000	0.000
14	A	39	LEU	0	-0.017	-0.003	17.383	0.032	0.032	0.000	0.000	0.000
15	A	40	LEU	0	-0.032	-0.018	19.250	0.031	0.031	0.000	0.000	0.000
16	A	41	SER	0	-0.006	-0.015	20.753	0.028	0.028	0.000	0.000	0.000
17	A	42	ASP	-1	-0.850	-0.891	21.039	-0.170	-0.170	0.000	0.000	0.000
18	A	43	ALA	0	0.026	0.003	22.826	0.018	0.018	0.000	0.000	0.000
19	A	44	ALA	0	0.020	0.006	25.163	0.014	0.014	0.000	0.000	0.000
20	A	45	ALA	0	0.024	0.016	26.103	0.012	0.012	0.000	0.000	0.000
21	A	46	ARG	1	0.739	0.840	23.536	0.173	0.173	0.000	0.000	0.000
22	A	47	GLN	0	0.008	-0.009	28.843	0.014	0.014	0.000	0.000	0.000
23	A	48	GLU	-1	-0.764	-0.839	31.011	-0.079	-0.079	0.000	0.000	0.000
24	A	49	ARG	1	0.921	0.967	29.115	0.112	0.112	0.000	0.000	0.000
25	A	50	TYR	0	-0.013	-0.011	32.914	0.005	0.005	0.000	0.000	0.000
26	A	51	TYR	0	0.039	0.014	34.671	0.005	0.005	0.000	0.000	0.000
27	A	52	SER	0	-0.039	-0.024	36.614	0.005	0.005	0.000	0.000	0.000
28	A	53	GLN	0	-0.070	-0.037	36.032	0.005	0.005	0.000	0.000	0.000
29	A	54	ASN	0	-0.086	-0.023	37.505	0.004	0.004	0.000	0.000	0.000
30	A	55	PRO	0	0.056	0.026	40.611	0.000	0.000	0.000	0.000	0.000
31	A	56	GLY	0	-0.009	-0.013	43.265	0.001	0.001	0.000	0.000	0.000
32	A	57	VAL	0	-0.058	-0.011	39.899	0.001	0.001	0.000	0.000	0.000
33	A	58	GLY	0	0.001	0.007	39.839	0.000	0.000	0.000	0.000	0.000
34	A	59	TYR	0	-0.096	-0.072	34.203	-0.002	-0.002	0.000	0.000	0.000
35	A	60	THR	0	0.014	0.013	32.448	0.004	0.004	0.000	0.000	0.000
36	A	61	LYS	1	0.978	0.982	32.111	0.075	0.075	0.000	0.000	0.000
37	A	62	ASP	-1	-0.839	-0.899	31.338	-0.097	-0.097	0.000	0.000	0.000
38	A	63	VAL	0	0.066	0.002	26.015	0.002	0.002	0.000	0.000	0.000
39	A	64	ALA	0	0.034	0.022	28.836	-0.002	-0.002	0.000	0.000	0.000
40	A	65	LYS	1	0.821	0.910	30.661	0.085	0.085	0.000	0.000	0.000
41	A	66	LEU	0	-0.018	0.008	27.832	0.003	0.003	0.000	0.000	0.000
42	A	67	GLY	0	-0.008	-0.010	28.671	-0.004	-0.004	0.000	0.000	0.000
43	A	68	MET	0	-0.048	-0.012	22.862	-0.002	-0.002	0.000	0.000	0.000
44	A	69	SER	0	0.005	-0.003	24.318	0.004	0.004	0.000	0.000	0.000
45	A	70	SER	0	0.042	0.013	21.927	0.005	0.005	0.000	0.000	0.000
46	A	71	ALA	0	0.029	0.026	23.616	-0.002	-0.002	0.000	0.000	0.000
47	A	72	ASN	0	-0.039	-0.016	18.931	0.006	0.006	0.000	0.000	0.000
48	A	73	SER	0	-0.041	-0.047	14.552	0.021	0.021	0.000	0.000	0.000
49	A	74	PRO	0	0.021	0.010	13.988	0.007	0.007	0.000	0.000	0.000
50	A	75	ASN	0	-0.034	-0.030	11.273	0.056	0.056	0.000	0.000	0.000
51	A	76	ASN	0	-0.030	-0.008	13.183	0.001	0.001	0.000	0.000	0.000
52	A	77	LEU	0	0.019	0.022	9.617	0.011	0.011	0.000	0.000	0.000
53	A	78	TYR	0	0.031	0.009	13.212	0.024	0.024	0.000	0.000	0.000
54	A	79	ASN	0	-0.034	-0.022	17.237	0.015	0.015	0.000	0.000	0.000
55	A	80	LEU	0	-0.001	-0.001	20.875	0.007	0.007	0.000	0.000	0.000
56	A	81	THR	0	-0.029	-0.012	23.268	0.015	0.015	0.000	0.000	0.000
57	A	82	ILE	0	0.002	-0.003	26.783	-0.003	-0.003	0.000	0.000	0.000
58	A	83	ALA	0	-0.006	0.009	29.492	0.006	0.006	0.000	0.000	0.000
59	A	84	THR	0	0.027	-0.007	32.602	-0.004	-0.004	0.000	0.000	0.000
60	A	85	PRO	0	-0.045	-0.012	34.576	0.004	0.004	0.000	0.000	0.000
61	A	86	THR	0	0.044	0.043	37.797	0.003	0.003	0.000	0.000	0.000
62	A	87	SER	0	0.034	0.007	38.508	-0.004	-0.004	0.000	0.000	0.000
63	A	88	THR	0	0.039	0.017	38.865	-0.003	-0.003	0.000	0.000	0.000
64	A	89	THR	0	-0.026	-0.023	35.841	-0.001	-0.001	0.000	0.000	0.000
65	A	90	TYR	0	-0.010	-0.038	28.966	-0.005	-0.005	0.000	0.000	0.000
66	A	91	THR	0	-0.055	-0.025	28.781	0.001	0.001	0.000	0.000	0.000
67	A	92	LEU	0	-0.036	-0.002	25.419	0.000	0.000	0.000	0.000	0.000
68	A	93	THR	0	0.014	-0.008	23.960	0.001	0.001	0.000	0.000	0.000
69	A	94	ALA	0	0.018	0.024	19.057	-0.005	-0.005	0.000	0.000	0.000
70	A	95	THR	0	-0.013	-0.026	20.348	0.005	0.005	0.000	0.000	0.000
71	A	96	PRO	0	-0.019	-0.001	16.163	-0.014	-0.014	0.000	0.000	0.000
72	A	97	ILE	0	-0.004	0.005	16.565	0.044	0.044	0.000	0.000	0.000
73	A	98	ASN	0	0.004	-0.011	15.101	-0.022	-0.022	0.000	0.000	0.000
74	A	99	SER	0	0.041	0.020	10.466	0.031	0.031	0.000	0.000	0.000
75	A	100	GLN	0	0.057	0.029	11.181	-0.050	-0.050	0.000	0.000	0.000
76	A	101	THR	0	-0.021	0.001	13.616	0.052	0.052	0.000	0.000	0.000
77	A	102	ARG	1	0.887	0.927	9.246	0.433	0.433	0.000	0.000	0.000
78	A	103	ASP	-1	-0.774	-0.864	14.079	-0.249	-0.249	0.000	0.000	0.000
79	A	104	LYS	1	0.893	0.926	15.558	0.161	0.161	0.000	0.000	0.000
80	A	105	THR	0	-0.023	-0.002	16.630	0.010	0.010	0.000	0.000	0.000
81	A	132	CYS	0	-0.078	-0.039	16.217	-0.004	-0.004	0.000	0.000	0.000
82	A	107	GLY	0	0.010	0.020	18.203	0.010	0.010	0.000	0.000	0.000
83	A	108	LYS	1	0.917	0.948	18.868	0.111	0.111	0.000	0.000	0.000
84	A	109	LEU	0	0.021	0.027	16.350	0.013	0.013	0.000	0.000	0.000
85	A	110	THR	0	-0.016	-0.016	20.990	-0.001	-0.001	0.000	0.000	0.000
86	A	111	LEU	0	0.030	0.013	23.618	-0.003	-0.003	0.000	0.000	0.000
87	A	112	ASN	0	0.038	0.027	25.836	-0.002	-0.002	0.000	0.000	0.000
88	A	113	GLN	0	0.101	0.042	29.418	-0.006	-0.006	0.000	0.000	0.000
89	A	114	LEU	0	-0.049	-0.005	31.961	0.003	0.003	0.000	0.000	0.000
90	A	115	GLY	0	0.002	0.001	28.151	0.003	0.003	0.000	0.000	0.000
91	A	116	GLU	-1	-0.982	-0.990	27.383	-0.082	-0.082	0.000	0.000	0.000
92	A	117	ARG	1	0.966	0.986	20.543	0.136	0.136	0.000	0.000	0.000
93	A	118	GLY	0	0.083	0.016	23.928	0.015	0.015	0.000	0.000	0.000
94	A	119	ALA	0	-0.033	-0.009	20.304	-0.021	-0.021	0.000	0.000	0.000
95	A	120	ALA	0	0.010	0.017	21.543	0.017	0.017	0.000	0.000	0.000
96	A	121	GLY	0	-0.032	-0.013	23.146	0.012	0.012	0.000	0.000	0.000
97	A	122	LYS	1	0.872	0.950	25.619	0.078	0.078	0.000	0.000	0.000
98	A	123	THR	0	0.056	0.010	26.168	-0.010	-0.010	0.000	0.000	0.000
99	A	124	GLY	0	0.033	0.019	27.333	0.008	0.008	0.000	0.000	0.000
100	A	125	ASN	0	0.007	0.010	26.376	-0.009	-0.009	0.000	0.000	0.000
101	A	126	ASN	0	0.032	0.014	25.688	0.005	0.005	0.000	0.000	0.000
102	A	127	SER	0	0.035	0.004	23.430	-0.010	-0.010	0.000	0.000	0.000
103	A	128	THR	0	0.008	0.008	21.746	-0.001	-0.001	0.000	0.000	0.000
104	A	129	VAL	0	0.016	0.020	20.721	-0.014	-0.014	0.000	0.000	0.000
105	A	130	ASN	0	0.011	-0.020	20.598	-0.022	-0.022	0.000	0.000	0.000
106	A	131	ASP	-1	-0.820	-0.886	16.562	-0.102	-0.102	0.000	0.000	0.000
107	A	133	TRP	0	-0.060	-0.042	16.260	-0.046	-0.046	0.000	0.000	0.000
108	A	134	ARG	0	-0.025	0.014	13.581	-0.204	-0.204	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:ACE)