FMO DATABASE

FMODB ID: 72GGK

Calculation Name: 2QN4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QN4

Chain ID: A

ChEMBL ID:

UniProt ID: P29421

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptHSide
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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1586163.783783
FMO2-HF: Nuclear repulsion	1523880.724971
FMO2-HF: Total energy	-62283.058812
FMO2-MP2: Total energy	-62464.999115

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:1:ALA)

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

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.
-0.635	1.914	1.08	-1.57	-2.059	0.001

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.014

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	3	PRO	0	0.027	0.004	3.609	-1.353	0.475	0.027	-1.044	-0.811	0.004
4	A	4	PRO	0	0.038	0.018	5.537	0.383	0.383	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.076	-0.032	7.295	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.012	0.003	9.496	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.771	-0.901	13.496	-0.225	-0.225	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.048	-0.052	16.967	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.862	-0.906	19.576	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.004	0.003	16.521	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.025	0.000	14.948	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.862	-0.940	8.509	-0.758	-0.758	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.072	-0.039	11.850	0.102	0.102	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.036	0.018	11.201	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.031	0.013	12.682	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.899	-0.937	14.236	0.056	0.056	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.048	-0.008	16.651	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.051	-0.043	18.514	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.004	0.008	15.878	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.002	-0.001	20.559	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.009	0.008	20.055	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.000	22.302	0.019	0.019	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.039	0.026	23.275	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.027	-0.006	22.288	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.050	-0.028	24.075	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.043	0.017	27.744	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.012	-0.004	31.204	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.083	-0.044	28.744	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.029	0.037	30.117	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.020	0.008	30.378	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.002	-0.009	26.743	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.036	-0.003	22.798	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.009	-0.017	26.767	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.004	0.017	28.541	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.026	-0.015	30.360	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.082	0.042	33.643	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.864	0.953	34.910	0.038	0.038	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.097	-0.073	37.123	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.027	0.020	38.826	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.013	-0.003	38.419	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.015	-0.005	33.812	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.036	0.026	31.795	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.007	-0.008	31.267	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.007	-0.005	29.827	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.030	0.013	24.714	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.043	-0.024	28.000	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.037	-0.038	27.887	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.861	-0.919	29.702	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.021	0.000	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.889	-0.941	34.797	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.768	-0.889	31.776	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.934	0.966	32.266	0.075	0.075	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.775	0.884	32.995	0.065	0.065	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.996	0.990	27.619	0.090	0.090	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.011	0.021	27.596	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.045	-0.026	27.261	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.007	0.004	23.126	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.010	-0.003	18.718	0.016	0.016	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.824	0.911	18.368	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.038	0.015	13.401	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.033	-0.025	14.271	0.019	0.019	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.074	0.044	9.421	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	63	TRP	0	0.044	0.017	11.175	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.033	0.019	12.134	0.077	0.077	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.055	-0.034	14.548	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.006	-0.007	14.947	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.022	0.012	16.217	0.017	0.017	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.032	0.008	10.940	0.061	0.061	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.065	0.021	7.960	-0.054	-0.054	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.899	-0.944	10.345	0.375	0.375	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.800	-0.852	5.579	0.469	0.469	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.796	0.873	7.976	-0.311	-0.311	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.021	-0.028	6.654	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.069	-0.027	7.255	0.074	0.074	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.869	0.930	2.381	-0.108	0.613	1.053	-0.526	-1.248	-0.003
76	A	76	VAL	0	-0.035	-0.023	6.448	0.285	0.285	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.040	-0.046	6.767	-0.250	-0.250	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.056	-0.029	5.837	0.182	0.182	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.820	-0.854	8.211	0.035	0.035	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.027	-0.020	10.336	0.066	0.066	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.874	0.938	12.791	-0.110	-0.110	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.022	0.004	15.978	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.931	0.976	18.344	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.058	0.034	21.540	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.021	-0.017	22.917	0.024	0.024	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.001	-0.008	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.021	0.025	28.502	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.034	0.002	30.897	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.009	-0.002	32.788	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.027	0.005	34.178	0.003	0.003	0.000	0.000	0.000	0.000
91	A	92	GLN	0	0.038	0.018	31.369	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.051	0.020	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	THR	0	0.005	-0.016	25.573	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.836	-0.908	20.462	0.036	0.036	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.022	-0.019	20.520	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.011	-0.008	22.065	0.008	0.008	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.024	-0.011	22.899	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.031	0.019	25.268	0.006	0.006	0.000	0.000	0.000	0.000
99	A	107	ARG	1	0.976	0.987	27.789	0.069	0.069	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.841	0.905	27.476	0.042	0.042	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.028	0.031	23.425	0.006	0.006	0.000	0.000	0.000	0.000
102	A	110	VAL	0	-0.039	-0.016	26.369	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.024	-0.017	25.932	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	GLY	0	0.000	0.002	27.798	0.002	0.002	0.000	0.000	0.000	0.000
105	A	113	PRO	0	-0.048	-0.026	28.072	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	LEU	0	0.041	0.018	24.864	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.023	-0.025	28.899	0.002	0.002	0.000	0.000	0.000	0.000
108	A	116	GLY	0	0.038	0.028	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	117	PRO	0	-0.042	-0.019	29.179	0.001	0.001	0.000	0.000	0.000	0.000
110	A	118	SER	0	-0.022	-0.022	30.002	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	PRO	0	-0.003	0.019	27.487	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	SER	0	-0.023	-0.027	24.098	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	GLY	0	0.030	0.040	23.141	0.014	0.014	0.000	0.000	0.000	0.000
114	A	122	ARG	1	0.768	0.836	14.522	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.797	-0.898	20.367	0.027	0.027	0.000	0.000	0.000	0.000
116	A	124	ASN	0	-0.038	-0.044	20.218	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.021	0.006	15.910	0.002	0.002	0.000	0.000	0.000	0.000
118	A	126	PHE	0	-0.034	-0.017	15.567	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	127	ARG	1	0.896	0.927	11.224	0.120	0.120	0.000	0.000	0.000	0.000
120	A	128	VAL	0	0.010	0.011	11.629	0.027	0.027	0.000	0.000	0.000	0.000
121	A	129	GLU	-1	-0.784	-0.875	11.286	-0.691	-0.691	0.000	0.000	0.000	0.000
122	A	130	LYS	1	0.902	0.950	12.696	0.611	0.611	0.000	0.000	0.000	0.000
123	A	131	TYR	0	-0.011	-0.028	14.384	0.026	0.026	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.051	0.029	18.074	0.025	0.025	0.000	0.000	0.000	0.000
125	A	133	GLY	0	0.009	-0.010	20.257	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	134	GLY	0	-0.010	0.002	18.614	0.006	0.006	0.000	0.000	0.000	0.000
127	A	135	TYR	0	0.023	0.028	12.146	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	136	LYS	1	0.846	0.933	16.552	0.358	0.358	0.000	0.000	0.000	0.000
129	A	137	LEU	0	0.007	-0.001	16.204	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	138	VAL	0	0.005	-0.001	15.103	0.014	0.014	0.000	0.000	0.000	0.000
131	A	139	SER	0	0.019	0.015	17.178	0.016	0.016	0.000	0.000	0.000	0.000
132	A	140	CYS	0	-0.112	-0.066	15.747	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	141	ARG	1	0.969	1.005	17.905	0.053	0.053	0.000	0.000	0.000	0.000
134	A	142	ASP	-1	-0.845	-0.932	20.605	0.006	0.006	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.023	0.000	19.056	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	145	GLN	0	0.032	0.013	18.488	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	ASP	-1	-0.782	-0.876	19.837	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.022	-0.022	20.361	0.026	0.026	0.000	0.000	0.000	0.000
139	A	148	GLY	0	0.059	0.029	22.883	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	149	VAL	0	-0.021	-0.012	25.868	0.012	0.012	0.000	0.000	0.000	0.000
141	A	150	SER	0	-0.015	-0.001	28.911	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.880	0.928	32.428	0.071	0.071	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.781	-0.875	35.485	-0.047	-0.047	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.083	0.043	37.701	0.003	0.003	0.000	0.000	0.000	0.000
145	A	154	ALA	0	-0.002	0.001	40.036	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	155	ARG	1	0.959	0.989	34.677	0.052	0.052	0.000	0.000	0.000	0.000
147	A	156	ALA	0	0.024	0.023	32.550	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	TRP	0	-0.017	-0.017	30.771	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.048	0.028	22.781	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	159	GLY	0	0.012	-0.008	26.578	0.013	0.013	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.005	0.017	24.842	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	161	SER	0	-0.100	-0.054	25.537	0.012	0.012	0.000	0.000	0.000	0.000
153	A	162	GLN	0	0.015	0.044	24.234	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	163	PRO	0	0.039	0.004	26.835	0.011	0.011	0.000	0.000	0.000	0.000
155	A	164	PRO	0	-0.007	-0.012	21.879	0.009	0.009	0.000	0.000	0.000	0.000
156	A	165	HIS	0	-0.005	0.000	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	166	VAL	0	-0.041	-0.016	20.758	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	167	VAL	0	-0.027	-0.022	18.907	0.021	0.021	0.000	0.000	0.000	0.000
159	A	168	VAL	0	0.024	0.008	18.960	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	169	PHE	0	0.015	0.000	15.130	0.040	0.040	0.000	0.000	0.000	0.000
161	A	170	LYS	1	0.830	0.914	19.213	0.146	0.146	0.000	0.000	0.000	0.000
162	A	171	LYS	1	0.890	0.938	17.172	0.200	0.200	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.006	-0.008	21.295	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:1:ALA)