FMO DATABASE

FMODB ID: QV49Y

Calculation Name: 2QW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QW6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-562312.724139
FMO2-HF: Nuclear repulsion	529802.291186
FMO2-HF: Total energy	-32510.432953
FMO2-MP2: Total energy	-32605.068916

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:241:TYR)

Summations of interaction energy for fragment #1(A:241:TYR)

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.
-22.534	-16.964	7.36	-5.042	-7.886	-0.008

Interaction energy analysis for fragmet #1(A:241:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.020

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	A	243	VAL	0	0.016	0.024	3.598	-1.108	2.116	0.008	-1.226	-2.006	0.007
4	A	244	ILE	0	0.041	0.021	5.152	-0.726	-0.598	-0.001	-0.007	-0.120	0.000
5	A	245	SER	0	-0.041	-0.056	4.623	-0.069	0.024	-0.001	-0.005	-0.087	0.000
6	A	246	ALA	0	-0.078	-0.033	3.100	-0.950	-0.073	0.242	-0.325	-0.793	0.002
7	A	247	PHE	0	0.023	0.030	5.040	-0.449	-0.350	-0.001	-0.004	-0.093	0.000
8	A	248	GLN	0	0.023	0.024	7.989	0.033	0.033	0.000	0.000	0.000	0.000
9	A	249	LYS	1	0.897	0.934	4.257	-2.269	-2.148	-0.001	-0.006	-0.114	0.000
10	A	250	SER	0	-0.004	-0.005	6.803	-0.149	-0.149	0.000	0.000	0.000	0.000
11	A	251	ILE	0	0.025	0.001	9.048	0.141	0.141	0.000	0.000	0.000	0.000
12	A	252	ARG	1	0.727	0.823	11.735	0.083	0.083	0.000	0.000	0.000	0.000
13	A	253	GLY	0	-0.032	0.002	11.901	0.081	0.081	0.000	0.000	0.000	0.000
14	A	254	SER	0	-0.029	-0.017	12.970	0.008	0.008	0.000	0.000	0.000	0.000
15	A	255	ASP	-1	-0.898	-0.939	10.262	-0.952	-0.952	0.000	0.000	0.000	0.000
16	A	256	VAL	0	0.052	0.002	11.514	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	257	ASP	-1	-0.891	-0.937	12.237	-0.450	-0.450	0.000	0.000	0.000	0.000
18	A	258	ALA	0	-0.017	-0.011	6.937	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	259	ALA	0	-0.003	-0.009	7.791	-0.170	-0.170	0.000	0.000	0.000	0.000
20	A	260	LEU	0	0.014	0.000	9.927	0.087	0.087	0.000	0.000	0.000	0.000
21	A	261	HIS	0	0.015	0.026	5.580	0.156	0.156	0.000	0.000	0.000	0.000
22	A	262	TYR	0	-0.018	-0.022	1.909	-12.393	-12.471	7.087	-2.995	-4.014	-0.021
23	A	263	LEU	0	-0.003	0.013	7.309	0.231	0.231	0.000	0.000	0.000	0.000
24	A	264	ALA	0	-0.008	0.001	11.035	0.080	0.080	0.000	0.000	0.000	0.000
25	A	265	ARG	1	0.928	0.955	3.254	-3.410	-2.304	0.027	-0.474	-0.659	0.004
26	A	266	LEU	0	-0.058	-0.027	8.665	0.041	0.041	0.000	0.000	0.000	0.000
27	A	267	VAL	0	-0.031	-0.022	10.933	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	268	GLU	-1	-0.964	-0.986	11.423	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	269	ALA	0	-0.054	-0.021	10.815	0.001	0.001	0.000	0.000	0.000	0.000
30	A	270	GLY	0	0.000	0.005	12.974	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	271	ASP	-1	-0.831	-0.889	13.515	-0.265	-0.265	0.000	0.000	0.000	0.000
32	A	272	LEU	0	0.014	-0.006	15.263	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	273	ALA	0	0.018	0.016	17.856	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	274	SER	0	-0.088	-0.086	13.353	0.003	0.003	0.000	0.000	0.000	0.000
35	A	275	ILE	0	0.036	0.022	12.815	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	276	CYS	0	0.013	0.015	14.834	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	277	ARG	1	0.944	0.969	17.041	0.186	0.186	0.000	0.000	0.000	0.000
38	A	278	ARG	1	0.841	0.923	10.759	0.218	0.218	0.000	0.000	0.000	0.000
39	A	279	LEU	0	0.040	0.023	15.046	0.010	0.010	0.000	0.000	0.000	0.000
40	A	280	MET	0	0.000	-0.008	16.986	0.020	0.020	0.000	0.000	0.000	0.000
41	A	281	VAL	0	-0.056	-0.016	15.943	0.015	0.015	0.000	0.000	0.000	0.000
42	A	282	ILE	0	0.020	0.022	13.259	0.018	0.018	0.000	0.000	0.000	0.000
43	A	283	GLY	0	0.022	0.008	17.469	0.015	0.015	0.000	0.000	0.000	0.000
44	A	284	TYR	0	-0.072	-0.056	20.959	0.016	0.016	0.000	0.000	0.000	0.000
45	A	285	GLU	-1	-0.896	-0.938	15.811	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	286	ASP	-1	-0.780	-0.875	15.756	-0.062	-0.062	0.000	0.000	0.000	0.000
47	A	287	ILE	0	0.021	0.014	18.946	0.004	0.004	0.000	0.000	0.000	0.000
48	A	288	GLY	0	0.003	0.002	22.170	0.006	0.006	0.000	0.000	0.000	0.000
49	A	289	LEU	0	-0.062	-0.013	23.009	0.006	0.006	0.000	0.000	0.000	0.000
50	A	290	GLY	0	-0.016	-0.008	26.243	0.007	0.007	0.000	0.000	0.000	0.000
51	A	291	ASN	0	-0.036	-0.019	24.885	0.006	0.006	0.000	0.000	0.000	0.000
52	A	292	PRO	0	0.066	0.024	26.210	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	293	ALA	0	-0.003	0.001	28.441	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	294	ALA	0	0.053	0.028	23.347	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	295	ALA	0	0.027	0.032	23.969	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	296	ALA	0	-0.026	-0.018	25.025	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	297	ARG	1	0.851	0.887	25.086	0.111	0.111	0.000	0.000	0.000	0.000
58	A	298	THR	0	0.002	-0.004	20.385	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	299	VAL	0	-0.007	0.000	23.030	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	300	ASN	0	-0.053	-0.026	25.466	0.000	0.000	0.000	0.000	0.000	0.000
61	A	301	ALA	0	0.022	0.015	22.135	0.002	0.002	0.000	0.000	0.000	0.000
62	A	302	VAL	0	0.031	0.012	20.544	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	303	LEU	0	-0.007	-0.004	22.973	0.003	0.003	0.000	0.000	0.000	0.000
64	A	304	ALA	0	-0.033	-0.018	25.409	0.005	0.005	0.000	0.000	0.000	0.000
65	A	305	ALA	0	0.014	0.002	21.143	0.003	0.003	0.000	0.000	0.000	0.000
66	A	306	GLU	-1	-0.938	-0.987	23.078	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	307	LYS	1	0.863	0.930	24.779	0.089	0.089	0.000	0.000	0.000	0.000
68	A	308	LEU	0	-0.057	-0.009	25.065	0.006	0.006	0.000	0.000	0.000	0.000
69	A	309	GLY	0	0.040	0.035	24.097	0.004	0.004	0.000	0.000	0.000	0.000
70	A	310	LEU	0	-0.029	0.003	18.042	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	311	PRO	0	0.013	-0.003	21.020	0.006	0.006	0.000	0.000	0.000	0.000
72	A	312	GLU	-1	-0.773	-0.886	21.074	-0.121	-0.121	0.000	0.000	0.000	0.000
73	A	313	ALA	0	0.028	0.013	20.735	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	314	ARG	1	0.839	0.882	18.080	0.118	0.118	0.000	0.000	0.000	0.000
75	A	315	ILE	0	-0.021	0.002	18.792	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	316	PRO	0	-0.012	-0.002	20.979	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	317	LEU	0	0.002	-0.005	16.688	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	318	ALA	0	0.020	0.002	16.489	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	319	ASP	-1	-0.925	-0.958	17.546	-0.171	-0.171	0.000	0.000	0.000	0.000
80	A	320	VAL	0	0.009	-0.006	18.262	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	321	VAL	0	-0.006	0.003	13.340	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	322	VAL	0	0.017	0.013	16.317	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	323	ASP	-1	-0.819	-0.882	18.323	-0.132	-0.132	0.000	0.000	0.000	0.000
84	A	324	LEU	0	-0.036	-0.030	17.258	0.012	0.012	0.000	0.000	0.000	0.000
85	A	325	CYS	0	-0.061	-0.008	14.516	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	326	LEU	0	-0.008	0.001	16.974	0.013	0.013	0.000	0.000	0.000	0.000
87	A	327	SER	0	0.011	0.027	20.448	0.032	0.032	0.000	0.000	0.000	0.000
88	A	328	PRO	0	-0.068	-0.029	20.701	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:241:TYR)