FMO DATABASE

FMODB ID: JQ6G9

Calculation Name: 2PP6-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2PP6

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8ZQ92

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-579802.422341
FMO2-HF: Nuclear repulsion	544534.480534
FMO2-HF: Total energy	-35267.941807
FMO2-MP2: Total energy	-35368.430628

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-2.29	0.544	0.052	-1.091	-1.794	0.003

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	0	ALA	0	0.073	0.052	3.242	-2.932	-0.965	0.026	-0.860	-1.133	0.003
4	A	1	MET	0	0.012	0.005	3.039	-1.043	-0.352	0.027	-0.192	-0.526	0.000
5	A	2	ALA	0	0.010	0.002	4.274	0.431	0.607	-0.001	-0.039	-0.135	0.000
6	A	3	ASP	-1	-0.861	-0.938	6.296	1.291	1.291	0.000	0.000	0.000	0.000
7	A	4	LEU	0	-0.089	-0.039	7.563	0.000	0.000	0.000	0.000	0.000	0.000
8	A	5	PHE	0	-0.011	-0.034	8.499	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	6	ASP	-1	-0.904	-0.934	10.294	0.200	0.200	0.000	0.000	0.000	0.000
10	A	7	GLY	0	0.019	0.012	12.192	0.010	0.010	0.000	0.000	0.000	0.000
11	A	8	MET	0	-0.063	-0.045	12.899	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	9	LYS	1	0.984	0.994	12.657	0.095	0.095	0.000	0.000	0.000	0.000
13	A	10	ARG	1	1.014	1.000	16.256	-0.150	-0.150	0.000	0.000	0.000	0.000
14	A	11	ARG	1	0.881	0.948	14.669	-0.107	-0.107	0.000	0.000	0.000	0.000
15	A	12	MET	0	-0.030	-0.013	17.882	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.859	-0.935	20.634	0.024	0.024	0.000	0.000	0.000	0.000
17	A	14	ALA	0	-0.024	-0.018	22.409	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.012	0.018	23.783	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	16	ILE	0	-0.001	-0.003	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	17	ALA	0	-0.039	-0.022	26.766	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.923	-0.950	28.242	0.036	0.036	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.911	0.958	29.167	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	20	PHE	0	-0.049	-0.036	28.985	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	21	GLY	0	-0.007	-0.002	31.913	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	22	MET	0	-0.077	-0.039	32.963	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	23	LYS	1	0.943	0.978	35.845	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	24	VAL	0	-0.002	-0.009	37.108	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	25	ASN	0	-0.012	-0.008	38.269	0.002	0.002	0.000	0.000	0.000	0.000
29	A	26	ILE	0	0.020	-0.001	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	27	ASN	0	-0.025	-0.010	38.931	0.000	0.000	0.000	0.000	0.000	0.000
31	A	28	GLY	0	0.020	0.014	40.924	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	THR	0	-0.040	-0.008	35.886	0.002	0.002	0.000	0.000	0.000	0.000
33	A	30	ASP	-1	-0.901	-0.937	38.252	0.030	0.030	0.000	0.000	0.000	0.000
34	A	31	CYS	0	-0.098	-0.053	33.255	0.003	0.003	0.000	0.000	0.000	0.000
35	A	32	ILE	0	0.054	0.020	31.039	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	33	VAL	0	-0.019	-0.003	31.849	0.002	0.002	0.000	0.000	0.000	0.000
37	A	34	VAL	0	0.041	0.031	29.786	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	35	GLU	-1	-0.823	-0.931	32.563	0.010	0.010	0.000	0.000	0.000	0.000
39	A	36	SER	0	0.018	-0.029	32.261	0.000	0.000	0.000	0.000	0.000	0.000
40	A	37	ASP	-1	-0.900	-0.926	32.923	0.001	0.001	0.000	0.000	0.000	0.000
41	A	38	PHE	0	-0.049	-0.032	31.729	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.072	-0.030	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	40	ALA	0	-0.035	0.001	28.610	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.048	0.033	43.049	0.000	0.000	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.891	0.954	39.029	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.009	-0.021	34.622	0.001	0.001	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.053	0.039	33.981	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	53	VAL	0	-0.008	0.004	27.706	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	VAL	0	-0.030	-0.028	30.289	0.000	0.000	0.000	0.000	0.000	0.000
50	A	55	PHE	0	0.003	-0.018	25.222	0.003	0.003	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.012	0.027	27.034	0.004	0.004	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.040	0.015	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.023	-0.015	27.615	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	VAL	0	0.034	0.025	30.734	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.027	-0.025	30.104	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	PRO	0	-0.022	0.003	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.946	0.949	34.046	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.917	0.958	36.754	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.002	0.003	39.165	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.832	-0.910	38.111	0.030	0.030	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.978	1.003	41.439	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	67	VAL	0	-0.028	-0.041	39.086	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	VAL	0	0.024	0.018	41.913	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.001	-0.022	39.318	0.001	0.001	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.916	0.942	40.693	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.007	0.019	44.377	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	SER	0	0.003	0.016	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.940	-0.971	45.700	0.019	0.019	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.002	-0.002	42.713	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	75	THR	0	0.013	0.001	43.316	0.002	0.002	0.000	0.000	0.000	0.000
71	A	76	VAL	0	-0.030	-0.004	36.937	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	77	THR	0	0.030	0.012	40.064	0.001	0.001	0.000	0.000	0.000	0.000
73	A	78	ARG	1	0.895	0.932	36.074	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.012	0.002	31.603	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.941	0.984	30.340	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	ARG	1	0.946	0.959	25.196	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	82	PHE	0	0.048	0.039	25.400	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	83	ASN	0	0.013	-0.001	20.221	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.016	0.005	21.606	0.007	0.007	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.876	0.961	22.459	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	86	PRO	0	-0.007	-0.010	25.757	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	87	GLN	0	0.054	0.043	29.305	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.030	-0.026	31.284	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	THR	0	-0.015	-0.005	34.915	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.037	-0.032	37.988	0.001	0.001	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.901	-0.957	40.948	0.007	0.007	0.000	0.000	0.000	0.000
87	A	92	GLU	-1	-0.903	-0.944	44.649	0.011	0.011	0.000	0.000	0.000	0.000
88	A	93	ASN	0	0.005	0.018	47.521	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)