FMO DATABASE

FMODB ID: G5VR1

Calculation Name: 2QWW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWW

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1183212.101837
FMO2-HF: Nuclear repulsion	1126069.870774
FMO2-HF: Total energy	-57142.231063
FMO2-MP2: Total energy	-57308.225072

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:5:ASN)

Summations of interaction energy for fragment #1(A:5:ASN)

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.
0.085	4.887	3.749	-3.587	-4.965	-0.008

Interaction energy analysis for fragmet #1(A:5:ASN)

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 : 0.012

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	7	ASP	-1	-0.778	-0.894	3.361	-5.105	-2.696	0.022	-1.296	-1.136	0.003
4	A	8	THR	0	-0.045	-0.025	5.744	0.731	0.731	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.905	-0.930	2.407	4.373	5.905	0.781	-0.807	-1.506	0.005
6	A	10	ASN	0	-0.043	-0.039	2.536	-0.289	0.509	2.947	-1.472	-2.273	-0.016
7	A	11	ILE	0	-0.017	-0.011	4.425	0.485	0.548	-0.001	-0.012	-0.050	0.000
8	A	12	SER	0	-0.016	-0.021	7.190	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.874	-0.936	5.607	3.369	3.369	0.000	0.000	0.000	0.000
10	A	14	LEU	0	-0.025	0.012	7.638	-0.562	-0.562	0.000	0.000	0.000	0.000
11	A	15	LEU	0	-0.007	-0.012	9.994	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.907	0.961	10.551	-1.444	-1.444	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.027	-0.001	10.323	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	18	TYR	0	-0.029	-0.036	12.921	-0.151	-0.151	0.000	0.000	0.000	0.000
15	A	19	TRP	0	0.012	0.006	15.499	-0.036	-0.036	0.000	0.000	0.000	0.000
16	A	20	SER	0	-0.028	-0.010	15.276	-0.124	-0.124	0.000	0.000	0.000	0.000
17	A	21	ILE	0	0.066	0.030	16.170	-0.074	-0.074	0.000	0.000	0.000	0.000
18	A	22	GLN	0	0.004	0.017	19.005	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.910	0.948	18.346	-0.729	-0.729	0.000	0.000	0.000	0.000
20	A	24	ILE	0	-0.041	-0.015	19.454	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	25	SER	0	-0.019	-0.038	22.782	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.022	-0.005	25.044	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	27	GLY	0	0.071	0.047	26.543	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	28	TYR	0	0.039	0.002	25.157	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.033	-0.005	29.294	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	30	ASP	-1	-0.867	-0.935	30.833	0.232	0.232	0.000	0.000	0.000	0.000
27	A	31	GLN	0	-0.038	-0.022	31.441	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	32	ASN	0	-0.044	-0.027	33.581	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.011	0.016	35.170	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.050	0.025	36.966	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.087	-0.055	38.212	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	36	LEU	0	-0.052	-0.036	37.932	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.026	0.004	41.524	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	38	LEU	0	-0.058	-0.023	41.057	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	39	THR	0	0.035	-0.005	38.577	0.009	0.009	0.000	0.000	0.000	0.000
36	A	40	ILE	0	0.066	0.027	32.667	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	41	GLN	0	0.041	0.015	35.976	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	GLN	0	0.066	0.054	38.088	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.030	0.020	37.046	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.015	0.005	35.616	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	45	MET	0	-0.019	0.005	37.298	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.003	-0.005	40.902	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	47	ASN	0	0.061	0.019	35.876	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.026	0.000	37.610	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.017	0.015	39.619	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	50	TYR	0	-0.031	-0.021	39.482	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	51	SER	0	-0.057	-0.033	38.489	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	52	THR	0	-0.047	-0.022	40.530	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.020	0.023	43.533	0.003	0.003	0.000	0.000	0.000	0.000
50	A	54	GLY	0	0.029	0.001	46.998	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	ILE	0	-0.066	-0.022	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	SER	0	0.033	-0.004	46.698	0.002	0.002	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.041	0.009	46.540	0.004	0.004	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.044	0.021	46.224	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.843	-0.892	43.722	0.054	0.054	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.020	-0.004	41.760	0.004	0.004	0.000	0.000	0.000	0.000
57	A	61	THR	0	-0.052	-0.037	41.384	0.007	0.007	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.862	0.919	40.626	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	63	ARG	1	0.870	0.927	36.935	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.021	-0.016	36.506	0.007	0.007	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.030	0.004	33.615	0.011	0.011	0.000	0.000	0.000	0.000
62	A	66	ILE	0	-0.020	0.005	37.764	0.009	0.009	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.033	0.018	40.530	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.059	0.018	44.017	0.000	0.000	0.000	0.000	0.000	0.000
65	A	69	SER	0	0.055	0.024	47.127	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	SER	0	0.013	-0.005	43.446	0.001	0.001	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.022	0.011	44.369	0.001	0.001	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.043	0.024	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.009	0.007	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	74	ASN	0	-0.061	-0.042	42.997	0.002	0.002	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.026	0.003	46.375	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	76	ASP	-1	-0.806	-0.901	48.445	0.065	0.065	0.000	0.000	0.000	0.000
73	A	77	GLY	0	0.019	0.031	48.944	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	78	LEU	0	-0.007	-0.020	44.215	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.061	-0.023	48.664	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.033	-0.022	52.295	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.034	-0.007	47.472	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	82	GLY	0	-0.002	0.014	51.135	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.040	-0.002	45.774	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.002	-0.006	46.944	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.044	-0.022	49.812	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.832	0.903	52.313	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.029	-0.010	51.389	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	88	ASN	0	0.020	0.016	55.400	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.946	0.961	57.987	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	90	THR	0	0.043	0.036	60.692	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	91	ILE	0	0.055	0.025	61.025	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	PRO	0	0.003	0.009	57.500	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.027	-0.048	54.736	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	94	DAS	-1	-0.881	-0.941	52.899	0.072	0.072	0.000	0.000	0.000	0.000
91	A	95	SER	0	-0.071	-0.021	53.430	0.001	0.001	0.000	0.000	0.000	0.000
92	A	96	MET	0	0.019	-0.009	49.333	0.003	0.003	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.838	-0.913	50.501	0.047	0.047	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.040	0.003	52.539	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	THR	0	0.031	0.012	50.547	0.003	0.003	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.005	0.004	47.723	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	LYS	1	0.931	0.959	48.028	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.007	0.029	43.302	0.001	0.001	0.000	0.000	0.000	0.000
99	A	103	SER	0	-0.030	-0.041	47.955	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.895	0.924	48.085	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.993	0.998	47.547	-0.074	-0.074	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.078	0.032	45.905	0.005	0.005	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.872	-0.938	44.158	0.053	0.053	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.832	-0.896	43.165	0.060	0.060	0.000	0.000	0.000	0.000
105	A	109	LEU	0	-0.009	-0.002	42.324	0.004	0.004	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.001	-0.010	39.363	0.006	0.006	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.808	0.883	38.469	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	112	ARG	1	0.921	0.953	38.046	-0.108	-0.108	0.000	0.000	0.000	0.000
109	A	113	SER	0	-0.011	0.010	35.491	0.010	0.010	0.000	0.000	0.000	0.000
110	A	114	THR	0	-0.060	-0.021	33.659	0.010	0.010	0.000	0.000	0.000	0.000
111	A	115	ALA	0	-0.001	0.010	32.973	0.007	0.007	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.010	-0.024	30.883	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.071	0.024	32.058	0.008	0.008	0.000	0.000	0.000	0.000
114	A	118	PHE	0	-0.013	0.006	31.814	0.002	0.002	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.030	0.017	23.617	0.014	0.014	0.000	0.000	0.000	0.000
116	A	120	TYR	0	-0.003	0.004	27.996	0.002	0.002	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.846	0.923	29.731	-0.151	-0.151	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.002	-0.003	26.388	0.003	0.003	0.000	0.000	0.000	0.000
119	A	123	MET	0	0.020	0.005	21.890	0.016	0.016	0.000	0.000	0.000	0.000
120	A	124	MET	0	-0.023	0.004	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	125	LYS	1	0.984	0.987	27.050	-0.210	-0.210	0.000	0.000	0.000	0.000
122	A	126	VAL	0	-0.019	0.004	20.874	0.014	0.014	0.000	0.000	0.000	0.000
123	A	127	PHE	0	0.005	-0.012	23.090	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	128	GLU	-1	-0.896	-0.959	25.290	0.144	0.144	0.000	0.000	0.000	0.000
125	A	129	ASN	0	-0.110	-0.055	22.612	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.020	0.005	18.963	0.027	0.027	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.026	-0.049	21.278	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.879	-0.951	22.958	0.008	0.008	0.000	0.000	0.000	0.000
129	A	133	ASN	0	-0.028	-0.018	21.180	0.010	0.010	0.000	0.000	0.000	0.000
130	A	134	GLU	-1	-0.815	-0.871	17.679	0.061	0.061	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.007	0.007	19.266	0.017	0.017	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.898	-0.952	21.691	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-0.834	-0.883	16.768	-0.341	-0.341	0.000	0.000	0.000	0.000
134	A	138	LEU	0	-0.011	0.003	16.850	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	139	ILE	0	0.017	0.016	18.243	0.018	0.018	0.000	0.000	0.000	0.000
136	A	140	ARG	1	0.808	0.863	17.911	0.317	0.317	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.018	-0.013	13.619	-0.042	-0.042	0.000	0.000	0.000	0.000
138	A	142	ASN	0	0.025	0.012	16.436	0.003	0.003	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.868	0.925	17.901	0.052	0.052	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.953	0.987	16.744	0.408	0.408	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.050	0.024	14.319	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.773	-0.848	17.326	-0.024	-0.024	0.000	0.000	0.000	0.000
143	A	147	THR	0	-0.066	-0.066	20.683	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	148	LEU	0	-0.041	-0.008	17.095	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	149	LEU	0	0.056	0.026	16.765	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	LYS	1	0.815	0.891	20.304	0.030	0.030	0.000	0.000	0.000	0.000
147	A	151	LYS	1	0.859	0.937	22.962	0.223	0.223	0.000	0.000	0.000	0.000
148	A	152	SER	0	-0.003	0.017	20.966	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASN)