FMO DATABASE

FMODB ID: ZVGMN

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	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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-559546.697129
FMO2-HF: Nuclear repulsion	527036.968434
FMO2-HF: Total energy	-32509.728696
FMO2-MP2: Total energy	-32604.39627

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.
-16.848	-10.454	3.452	-3.279	-6.566	-0.004

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 : -0.019 / q_NPA : -0.019

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	243	VAL	0	-0.001	0.011	3.787	0.410	3.252	0.020	-0.889	-1.972	0.007
4	A	244	ILE	0	0.047	0.029	4.851	-0.306	-0.190	-0.001	-0.008	-0.107	0.000
5	A	245	SER	0	0.039	0.007	4.061	-0.013	0.124	0.000	-0.015	-0.121	0.000
6	A	246	ALA	0	-0.063	-0.019	3.138	-1.206	-0.110	0.400	-0.432	-1.064	0.004
7	A	247	PHE	0	0.008	0.007	5.011	-0.675	-0.560	-0.001	-0.008	-0.106	0.000
8	A	248	GLN	0	0.050	0.015	7.788	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	249	LYS	1	0.884	0.927	4.488	-3.517	-3.388	-0.001	-0.005	-0.123	0.000
10	A	250	SER	0	0.006	0.008	6.698	-0.154	-0.154	0.000	0.000	0.000	0.000
11	A	251	ILE	0	0.025	0.015	9.204	0.058	0.058	0.000	0.000	0.000	0.000
12	A	252	ARG	1	0.876	0.944	10.293	-0.300	-0.300	0.000	0.000	0.000	0.000
13	A	253	GLY	0	-0.053	-0.012	11.779	0.038	0.038	0.000	0.000	0.000	0.000
14	A	254	SER	0	-0.012	-0.004	12.741	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	255	ASP	-1	-0.915	-0.957	10.234	-0.680	-0.680	0.000	0.000	0.000	0.000
16	A	256	VAL	0	0.067	0.004	11.474	-0.081	-0.081	0.000	0.000	0.000	0.000
17	A	257	ASP	-1	-0.888	-0.937	12.312	-0.308	-0.308	0.000	0.000	0.000	0.000
18	A	258	ALA	0	-0.034	-0.012	6.987	-0.047	-0.047	0.000	0.000	0.000	0.000
19	A	259	ALA	0	0.000	-0.010	7.937	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	260	LEU	0	0.023	-0.003	10.039	0.075	0.075	0.000	0.000	0.000	0.000
21	A	261	HIS	0	0.004	0.023	5.611	0.286	0.286	0.000	0.000	0.000	0.000
22	A	262	TYR	0	-0.008	-0.024	2.124	-9.084	-7.350	3.036	-1.878	-2.892	-0.015
23	A	263	LEU	0	-0.001	0.019	7.823	0.107	0.107	0.000	0.000	0.000	0.000
24	A	264	ALA	0	-0.004	0.000	11.487	0.029	0.029	0.000	0.000	0.000	0.000
25	A	265	ARG	1	0.941	0.956	4.053	-1.464	-1.239	-0.001	-0.044	-0.181	0.000
26	A	266	LEU	0	-0.049	-0.021	9.045	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	267	VAL	0	-0.017	-0.019	11.512	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	268	GLU	-1	-0.972	-0.973	12.359	-0.061	-0.061	0.000	0.000	0.000	0.000
29	A	269	ALA	0	-0.057	-0.026	11.474	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	270	GLY	0	0.006	0.002	13.620	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	271	ASP	-1	-0.878	-0.923	13.507	-0.283	-0.283	0.000	0.000	0.000	0.000
32	A	272	LEU	0	0.042	0.000	15.266	0.006	0.006	0.000	0.000	0.000	0.000
33	A	273	ALA	0	0.025	0.022	17.984	0.013	0.013	0.000	0.000	0.000	0.000
34	A	274	SER	0	-0.038	-0.040	13.241	0.029	0.029	0.000	0.000	0.000	0.000
35	A	275	ILE	0	0.023	0.015	13.365	0.025	0.025	0.000	0.000	0.000	0.000
36	A	276	CYS	0	-0.001	0.007	15.183	0.018	0.018	0.000	0.000	0.000	0.000
37	A	277	ARG	1	0.930	0.956	16.364	0.134	0.134	0.000	0.000	0.000	0.000
38	A	278	ARG	1	0.906	0.954	11.201	0.041	0.041	0.000	0.000	0.000	0.000
39	A	279	LEU	0	0.040	0.027	14.872	0.025	0.025	0.000	0.000	0.000	0.000
40	A	280	MET	0	0.009	0.009	17.299	0.014	0.014	0.000	0.000	0.000	0.000
41	A	281	VAL	0	-0.051	-0.023	15.726	0.009	0.009	0.000	0.000	0.000	0.000
42	A	282	ILE	0	0.034	0.026	13.201	0.018	0.018	0.000	0.000	0.000	0.000
43	A	283	GLY	0	0.011	0.012	17.077	0.005	0.005	0.000	0.000	0.000	0.000
44	A	284	TYR	0	-0.046	-0.051	20.689	0.005	0.005	0.000	0.000	0.000	0.000
45	A	285	GLU	-1	-1.005	-0.985	16.504	0.176	0.176	0.000	0.000	0.000	0.000
46	A	286	ASP	-1	-0.871	-0.952	15.848	0.147	0.147	0.000	0.000	0.000	0.000
47	A	287	ILE	0	-0.011	0.020	19.132	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	288	GLY	0	-0.044	-0.045	22.383	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	289	LEU	0	-0.048	-0.009	23.085	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	290	GLY	0	-0.006	-0.010	26.409	0.002	0.002	0.000	0.000	0.000	0.000
51	A	291	ASN	0	-0.011	0.003	25.200	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	292	PRO	0	0.068	0.031	26.548	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	293	ALA	0	0.004	-0.006	28.785	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	294	ALA	0	0.021	0.007	23.947	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	295	ALA	0	0.025	0.019	24.078	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	296	ALA	0	-0.006	-0.005	25.098	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	297	ARG	1	0.879	0.936	25.718	0.036	0.036	0.000	0.000	0.000	0.000
58	A	298	THR	0	0.014	0.015	20.340	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	299	VAL	0	-0.005	-0.001	23.367	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	300	ASN	0	-0.034	-0.017	25.820	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	301	ALA	0	0.044	0.030	22.563	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	302	VAL	0	0.036	0.017	21.017	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	303	LEU	0	0.012	0.006	23.494	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	304	ALA	0	-0.030	-0.013	25.829	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	305	ALA	0	0.010	-0.007	21.810	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	306	GLU	-1	-0.976	-0.993	23.869	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	307	LYS	1	0.861	0.927	25.513	0.058	0.058	0.000	0.000	0.000	0.000
68	A	308	LEU	0	-0.048	-0.008	25.681	0.002	0.002	0.000	0.000	0.000	0.000
69	A	309	GLY	0	0.050	0.039	24.365	0.000	0.000	0.000	0.000	0.000	0.000
70	A	310	LEU	0	-0.031	0.002	18.108	0.002	0.002	0.000	0.000	0.000	0.000
71	A	311	PRO	0	0.025	-0.003	21.467	0.002	0.002	0.000	0.000	0.000	0.000
72	A	312	GLU	-1	-0.917	-0.981	21.723	-0.076	-0.076	0.000	0.000	0.000	0.000
73	A	313	ALA	0	0.027	0.022	21.417	0.001	0.001	0.000	0.000	0.000	0.000
74	A	314	ARG	1	0.954	0.965	18.062	0.097	0.097	0.000	0.000	0.000	0.000
75	A	315	ILE	0	-0.030	-0.010	19.364	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	316	PRO	0	0.007	0.018	21.607	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	317	LEU	0	-0.007	-0.013	17.321	0.000	0.000	0.000	0.000	0.000	0.000
78	A	318	ALA	0	0.009	-0.008	16.840	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	319	ASP	-1	-0.911	-0.956	17.904	-0.096	-0.096	0.000	0.000	0.000	0.000
80	A	320	VAL	0	0.000	0.000	18.759	0.003	0.003	0.000	0.000	0.000	0.000
81	A	321	VAL	0	-0.024	-0.010	13.430	0.001	0.001	0.000	0.000	0.000	0.000
82	A	322	VAL	0	0.007	0.001	16.437	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	323	ASP	-1	-0.887	-0.941	18.145	-0.051	-0.051	0.000	0.000	0.000	0.000
84	A	324	LEU	0	-0.039	-0.034	17.205	0.010	0.010	0.000	0.000	0.000	0.000
85	A	325	CYS	0	-0.072	-0.014	14.459	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	326	LEU	0	-0.003	-0.006	16.849	0.011	0.011	0.000	0.000	0.000	0.000
87	A	327	SER	0	-0.014	0.008	20.224	0.015	0.015	0.000	0.000	0.000	0.000
88	A	328	PRO	0	-0.035	-0.005	20.288	0.005	0.005	0.000	0.000	0.000	0.000

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