FMO DATABASE

FMODB ID: 3QNKL

Calculation Name: 4N3Y-B-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N3Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q15276

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	85
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-382050.023569
FMO2-HF: Nuclear repulsion	347631.92629
FMO2-HF: Total energy	-34418.097279
FMO2-MP2: Total energy	-34516.405632

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:551:ACE )

Summations of interaction energy for fragment #1(B:551: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.
1.76	2.496	-0.004	-0.325	-0.405	0

Interaction energy analysis for fragmet #1(B:551:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.013

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	B	553	THR	0	0.008	0.001	3.856	1.503	2.219	-0.004	-0.315	-0.396
4	B	554	ARG	1	1.002	0.989	6.603	0.891	0.891	0.000	0.000	0.000
5	B	555	ASP	-1	-0.882	-0.934	5.853	-0.661	-0.661	0.000	0.000	0.000
6	B	556	GLN	0	-0.073	-0.033	4.965	0.160	0.180	0.000	-0.010	-0.009
7	B	557	VAL	0	0.031	0.016	6.902	0.188	0.188	0.000	0.000	0.000
8	B	558	LYS	1	0.930	0.967	10.470	0.270	0.270	0.000	0.000	0.000
9	B	559	LYS	1	0.971	0.998	6.450	-0.699	-0.699	0.000	0.000	0.000
10	B	560	LEU	0	-0.005	-0.015	9.218	0.047	0.047	0.000	0.000	0.000
11	B	561	GLN	0	0.022	0.004	12.002	-0.012	-0.012	0.000	0.000	0.000
12	B	562	LEU	0	-0.044	-0.007	14.252	0.001	0.001	0.000	0.000	0.000
13	B	563	MET	0	0.011	-0.012	12.210	0.031	0.031	0.000	0.000	0.000
14	B	564	LEU	0	0.008	0.019	15.671	-0.001	-0.001	0.000	0.000	0.000
15	B	565	ARG	1	0.956	0.982	17.337	-0.003	-0.003	0.000	0.000	0.000
16	B	566	GLN	0	0.009	0.003	18.076	-0.012	-0.012	0.000	0.000	0.000
17	B	567	ALA	0	-0.015	-0.007	19.543	0.000	0.000	0.000	0.000	0.000
18	B	568	ASN	0	0.009	-0.012	21.234	0.000	0.000	0.000	0.000	0.000
19	B	569	ASP	-1	-0.870	-0.918	23.611	0.032	0.032	0.000	0.000	0.000
20	B	570	GLN	0	-0.034	-0.025	23.910	-0.007	-0.007	0.000	0.000	0.000
21	B	571	LEU	0	-0.029	-0.013	25.497	-0.002	-0.002	0.000	0.000	0.000
22	B	572	GLU	-1	-0.922	-0.955	27.303	0.024	0.024	0.000	0.000	0.000
23	B	573	LYS	1	0.799	0.881	29.135	-0.053	-0.053	0.000	0.000	0.000
24	B	574	THR	0	-0.011	-0.015	28.801	0.000	0.000	0.000	0.000	0.000
25	B	575	MET	0	-0.056	-0.034	30.117	-0.002	-0.002	0.000	0.000	0.000
26	B	576	LYS	1	0.968	0.988	33.440	-0.037	-0.037	0.000	0.000	0.000
27	B	577	ASP	-1	-0.770	-0.865	33.647	0.046	0.046	0.000	0.000	0.000
28	B	578	LYS	1	0.894	0.947	34.787	-0.045	-0.045	0.000	0.000	0.000
29	B	579	GLN	0	0.022	0.024	37.301	-0.001	-0.001	0.000	0.000	0.000
30	B	580	GLU	-1	-0.897	-0.949	38.848	0.030	0.030	0.000	0.000	0.000
31	B	581	LEU	0	-0.055	-0.028	38.025	-0.001	-0.001	0.000	0.000	0.000
32	B	582	GLU	-1	-0.963	-0.989	40.067	0.032	0.032	0.000	0.000	0.000
33	B	583	ASP	-1	-0.905	-0.962	43.489	0.022	0.022	0.000	0.000	0.000
34	B	584	PHE	0	-0.031	-0.020	44.636	-0.001	-0.001	0.000	0.000	0.000
35	B	585	ILE	0	-0.017	0.002	44.312	-0.001	-0.001	0.000	0.000	0.000
36	B	586	LYS	1	0.932	0.967	47.726	-0.020	-0.020	0.000	0.000	0.000
37	B	587	GLN	0	0.003	-0.009	48.822	0.000	0.000	0.000	0.000	0.000
38	B	588	SER	0	-0.006	0.021	49.675	0.000	0.000	0.000	0.000	0.000
39	B	589	SER	0	-0.031	-0.005	51.604	-0.001	-0.001	0.000	0.000	0.000
40	B	590	GLU	-1	-0.959	-0.985	53.973	0.018	0.018	0.000	0.000	0.000
41	B	591	ASP	-1	-0.809	-0.912	54.247	0.021	0.021	0.000	0.000	0.000
42	B	592	SER	0	-0.066	-0.037	55.956	-0.001	-0.001	0.000	0.000	0.000
43	B	593	SER	0	-0.024	-0.017	57.780	-0.001	-0.001	0.000	0.000	0.000
44	B	594	HIS	0	0.039	0.012	59.604	-0.001	-0.001	0.000	0.000	0.000
45	B	595	GLN	0	-0.030	-0.025	57.267	-0.001	-0.001	0.000	0.000	0.000
46	B	596	ILE	0	-0.025	-0.010	61.819	0.000	0.000	0.000	0.000	0.000
47	B	597	SER	0	0.000	0.000	64.159	-0.001	-0.001	0.000	0.000	0.000
48	B	598	ALA	0	-0.008	0.000	65.143	-0.001	-0.001	0.000	0.000	0.000
49	B	599	LEU	0	-0.056	-0.035	64.827	0.000	0.000	0.000	0.000	0.000
50	B	600	VAL	0	0.014	0.010	68.161	0.000	0.000	0.000	0.000	0.000
51	B	601	LEU	0	0.002	0.001	68.823	-0.001	-0.001	0.000	0.000	0.000
52	B	602	ARG	1	0.914	0.957	67.627	-0.015	-0.015	0.000	0.000	0.000
53	B	603	ALA	0	0.001	0.007	72.505	0.000	0.000	0.000	0.000	0.000
54	B	604	GLN	0	0.073	0.035	74.373	-0.001	-0.001	0.000	0.000	0.000
55	B	605	ALA	0	-0.014	0.003	75.781	0.000	0.000	0.000	0.000	0.000
56	B	606	SER	0	-0.050	-0.034	76.272	0.000	0.000	0.000	0.000	0.000
57	B	607	GLU	-1	-0.946	-0.973	77.570	0.011	0.011	0.000	0.000	0.000
58	B	608	ILE	0	0.017	0.016	79.530	0.000	0.000	0.000	0.000	0.000
59	B	609	LEU	0	0.004	0.015	81.241	0.000	0.000	0.000	0.000	0.000
60	B	610	LEU	0	-0.037	-0.031	82.606	0.000	0.000	0.000	0.000	0.000
61	B	611	GLU	-1	-0.901	-0.942	84.363	0.009	0.009	0.000	0.000	0.000
62	B	612	GLU	-1	-0.937	-0.980	85.678	0.008	0.008	0.000	0.000	0.000
63	B	613	LEU	0	-0.047	-0.015	85.339	0.000	0.000	0.000	0.000	0.000
64	B	614	GLN	0	-0.055	-0.025	87.132	0.000	0.000	0.000	0.000	0.000
65	B	615	GLN	0	0.007	-0.002	90.365	0.000	0.000	0.000	0.000	0.000
66	B	616	GLY	0	0.023	0.012	91.873	0.000	0.000	0.000	0.000	0.000
67	B	617	LEU	0	-0.012	-0.011	92.926	0.000	0.000	0.000	0.000	0.000
68	B	618	SER	0	-0.065	-0.030	94.705	0.000	0.000	0.000	0.000	0.000
69	B	619	GLN	0	-0.027	-0.040	95.451	0.000	0.000	0.000	0.000	0.000
70	B	620	ALA	0	0.076	0.056	97.335	0.000	0.000	0.000	0.000	0.000
71	B	621	LYS	1	0.919	0.952	97.004	-0.008	-0.008	0.000	0.000	0.000
72	B	622	ARG	1	0.929	0.984	100.021	-0.007	-0.007	0.000	0.000	0.000
73	B	623	ASP	-1	-0.899	-0.959	101.450	0.007	0.007	0.000	0.000	0.000
74	B	624	VAL	0	0.053	0.033	102.634	0.000	0.000	0.000	0.000	0.000
75	B	625	GLN	0	-0.068	-0.038	104.779	0.000	0.000	0.000	0.000	0.000
76	B	626	GLU	-1	-0.935	-0.967	106.911	0.006	0.006	0.000	0.000	0.000
77	B	627	GLN	0	-0.002	-0.007	106.223	0.000	0.000	0.000	0.000	0.000
78	B	628	MET	0	-0.009	-0.016	108.582	0.000	0.000	0.000	0.000	0.000
79	B	629	ALA	0	-0.009	0.011	110.520	0.000	0.000	0.000	0.000	0.000
80	B	630	VAL	0	0.021	0.005	112.488	0.000	0.000	0.000	0.000	0.000
81	B	631	LEU	0	-0.056	-0.042	111.405	0.000	0.000	0.000	0.000	0.000
82	B	632	MET	0	-0.025	-0.003	113.121	0.000	0.000	0.000	0.000	0.000
83	B	633	GLN	0	-0.072	-0.008	116.271	0.000	0.000	0.000	0.000	0.000
84	B	634	SER	0	-0.109	-0.050	118.375	0.000	0.000	0.000	0.000	0.000
85	B	635	NME	0	0.022	0.014	120.665	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:551:ACE )