FMO DATABASE

FMODB ID: 6N9ZZ

Calculation Name: 1QX5-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QX5

Chain ID: D

ChEMBL ID:

UniProt ID: P0DP29

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1279148.954482
FMO2-HF: Nuclear repulsion	1219485.234138
FMO2-HF: Total energy	-59663.720343
FMO2-MP2: Total energy	-59832.020392

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(D:2:ASP)

Summations of interaction energy for fragment #1(D:2:ASP)

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.
265.144	255.492	23.501	-6.914	-6.936	0.031

Interaction energy analysis for fragmet #1(D:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.981 / q_NPA : -1.006

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	D	4	LEU	0	0.031	0.040	3.837	8.539	10.879	-0.004	-1.089	-1.248	0.000
4	D	5	THR	0	-0.030	-0.019	6.228	-2.443	-2.443	0.000	0.000	0.000	0.000
5	D	6	GLU	-1	-0.973	-0.991	8.315	19.615	19.615	0.000	0.000	0.000	0.000
6	D	7	GLU	-1	-0.839	-0.937	11.691	24.671	24.671	0.000	0.000	0.000	0.000
7	D	8	GLN	0	0.081	0.054	5.980	3.078	3.078	0.000	0.000	0.000	0.000
8	D	9	ILE	0	-0.082	-0.033	10.226	-2.135	-2.135	0.000	0.000	0.000	0.000
9	D	10	ALA	0	-0.015	-0.015	12.380	-1.571	-1.571	0.000	0.000	0.000	0.000
10	D	11	GLU	-1	-0.791	-0.891	12.573	22.710	22.710	0.000	0.000	0.000	0.000
11	D	12	PHE	0	-0.025	-0.036	9.673	-0.517	-0.517	0.000	0.000	0.000	0.000
12	D	13	LYS	1	0.888	0.938	15.254	-15.985	-15.985	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.927	-0.944	17.999	14.053	14.053	0.000	0.000	0.000	0.000
14	D	15	ALA	0	0.058	0.024	18.375	-0.742	-0.742	0.000	0.000	0.000	0.000
15	D	16	PHE	0	-0.081	-0.036	19.062	-0.620	-0.620	0.000	0.000	0.000	0.000
16	D	17	SER	0	-0.071	-0.083	20.842	-0.613	-0.613	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.030	0.012	23.214	-0.600	-0.600	0.000	0.000	0.000	0.000
18	D	19	PHE	0	-0.008	-0.013	22.723	-0.511	-0.511	0.000	0.000	0.000	0.000
19	D	20	ASP	-1	-0.879	-0.950	25.125	11.585	11.585	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.786	0.901	26.901	-10.605	-10.605	0.000	0.000	0.000	0.000
21	D	22	ASP	-1	-0.934	-0.954	30.293	9.545	9.545	0.000	0.000	0.000	0.000
22	D	23	GLY	0	0.001	-0.001	29.495	-0.264	-0.264	0.000	0.000	0.000	0.000
23	D	24	ASP	-1	-1.018	-1.003	28.696	10.663	10.663	0.000	0.000	0.000	0.000
24	D	25	GLY	0	0.042	0.002	24.303	0.243	0.243	0.000	0.000	0.000	0.000
25	D	26	THR	0	-0.083	-0.056	23.787	0.451	0.451	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.076	0.065	21.339	-0.207	-0.207	0.000	0.000	0.000	0.000
27	D	28	THR	0	0.005	-0.020	25.356	0.100	0.100	0.000	0.000	0.000	0.000
28	D	29	THR	0	0.058	0.012	24.766	0.419	0.419	0.000	0.000	0.000	0.000
29	D	30	LYS	1	0.828	0.922	24.811	-10.080	-10.080	0.000	0.000	0.000	0.000
30	D	31	GLU	-1	-0.703	-0.853	25.519	11.310	11.310	0.000	0.000	0.000	0.000
31	D	32	LEU	0	0.023	0.031	18.692	0.467	0.467	0.000	0.000	0.000	0.000
32	D	33	GLY	0	-0.012	-0.012	21.303	0.597	0.597	0.000	0.000	0.000	0.000
33	D	34	THR	0	-0.073	-0.042	22.268	0.466	0.466	0.000	0.000	0.000	0.000
34	D	35	VAL	0	0.079	0.053	18.830	0.326	0.326	0.000	0.000	0.000	0.000
35	D	36	MET	0	-0.019	-0.010	16.288	0.662	0.662	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.892	0.954	18.093	-12.447	-12.447	0.000	0.000	0.000	0.000
37	D	38	SER	0	-0.074	-0.031	20.334	0.060	0.060	0.000	0.000	0.000	0.000
38	D	39	LEU	0	0.008	-0.002	14.658	0.133	0.133	0.000	0.000	0.000	0.000
39	D	40	GLY	0	0.001	0.022	15.879	0.954	0.954	0.000	0.000	0.000	0.000
40	D	41	GLN	0	-0.003	-0.021	12.811	0.288	0.288	0.000	0.000	0.000	0.000
41	D	42	ASN	0	-0.028	-0.023	17.094	0.265	0.265	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.049	0.050	18.456	-0.051	-0.051	0.000	0.000	0.000	0.000
43	D	44	THR	0	-0.070	-0.024	19.992	-1.214	-1.214	0.000	0.000	0.000	0.000
44	D	45	GLU	-1	-0.909	-0.989	22.357	11.178	11.178	0.000	0.000	0.000	0.000
45	D	46	ALA	0	-0.047	-0.034	23.333	-0.181	-0.181	0.000	0.000	0.000	0.000
46	D	47	GLU	-1	-0.858	-0.931	16.813	17.629	17.629	0.000	0.000	0.000	0.000
47	D	48	LEU	0	0.018	-0.019	19.741	0.384	0.384	0.000	0.000	0.000	0.000
48	D	49	GLN	0	-0.010	-0.010	21.591	-0.066	-0.066	0.000	0.000	0.000	0.000
49	D	50	ASP	-1	-0.969	-0.978	19.208	14.819	14.819	0.000	0.000	0.000	0.000
50	D	51	MET	0	-0.022	0.005	16.960	0.737	0.737	0.000	0.000	0.000	0.000
51	D	52	ILE	0	0.007	0.006	19.349	0.118	0.118	0.000	0.000	0.000	0.000
52	D	53	ASN	0	-0.079	-0.055	22.720	-0.592	-0.592	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-1.013	-0.989	17.077	15.935	15.935	0.000	0.000	0.000	0.000
54	D	55	VAL	0	-0.042	-0.007	19.821	-0.013	-0.013	0.000	0.000	0.000	0.000
55	D	56	ASP	-1	-0.719	-0.807	21.576	10.654	10.654	0.000	0.000	0.000	0.000
56	D	57	ALA	0	-0.069	-0.027	25.128	-0.372	-0.372	0.000	0.000	0.000	0.000
57	D	58	ASP	-1	-0.993	-1.025	26.810	10.649	10.649	0.000	0.000	0.000	0.000
58	D	59	GLY	0	-0.116	-0.061	29.540	-0.390	-0.390	0.000	0.000	0.000	0.000
59	D	60	ASN	0	-0.059	-0.020	28.977	-0.518	-0.518	0.000	0.000	0.000	0.000
60	D	61	GLY	0	-0.017	-0.019	27.758	-0.152	-0.152	0.000	0.000	0.000	0.000
61	D	62	THR	0	-0.167	-0.095	26.081	0.007	0.007	0.000	0.000	0.000	0.000
62	D	63	ILE	0	-0.002	-0.004	18.329	0.427	0.427	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.792	-0.905	20.174	14.302	14.302	0.000	0.000	0.000	0.000
64	D	65	PHE	0	-0.032	-0.005	15.820	0.849	0.849	0.000	0.000	0.000	0.000
65	D	66	PRO	0	-0.043	-0.021	16.592	1.248	1.248	0.000	0.000	0.000	0.000
66	D	67	GLU	-1	-0.742	-0.852	15.278	16.024	16.024	0.000	0.000	0.000	0.000
67	D	68	PHE	0	0.000	-0.003	15.311	1.332	1.332	0.000	0.000	0.000	0.000
68	D	69	LEU	0	0.030	0.010	11.263	1.612	1.612	0.000	0.000	0.000	0.000
69	D	70	THR	0	-0.110	-0.080	11.161	2.663	2.663	0.000	0.000	0.000	0.000
70	D	71	MET	0	0.009	-0.003	10.654	2.313	2.313	0.000	0.000	0.000	0.000
71	D	72	MET	0	0.031	0.041	11.084	1.487	1.487	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.036	0.003	7.056	2.766	2.766	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.784	0.878	6.399	-22.537	-22.537	0.000	0.000	0.000	0.000
74	D	75	LYS	1	0.936	0.973	8.327	-19.741	-19.741	0.000	0.000	0.000	0.000
75	D	76	MET	0	0.063	0.024	6.637	0.054	0.054	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.805	0.903	1.800	-82.940	-94.932	23.505	-5.825	-5.688	0.031
77	D	78	ASP	-1	-0.992	-0.995	5.652	27.251	27.251	0.000	0.000	0.000	0.000
78	D	79	THR	0	-0.041	0.001	8.588	-3.946	-3.946	0.000	0.000	0.000	0.000
79	D	80	ASP	-1	-0.847	-0.939	8.662	26.146	26.146	0.000	0.000	0.000	0.000
80	D	81	SER	0	0.005	0.005	10.825	-1.367	-1.367	0.000	0.000	0.000	0.000
81	D	82	GLU	-1	-0.902	-0.958	12.873	15.370	15.370	0.000	0.000	0.000	0.000
82	D	83	GLU	-1	-0.873	-0.931	15.066	14.910	14.910	0.000	0.000	0.000	0.000
83	D	84	GLU	-1	-0.845	-0.911	12.987	21.827	21.827	0.000	0.000	0.000	0.000
84	D	85	ILE	0	-0.060	-0.027	16.753	-1.378	-1.378	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.694	0.831	18.982	-16.824	-16.824	0.000	0.000	0.000	0.000
86	D	87	GLU	-1	-0.813	-0.916	19.533	13.307	13.307	0.000	0.000	0.000	0.000
87	D	88	ALA	0	0.017	0.029	21.002	-0.747	-0.747	0.000	0.000	0.000	0.000
88	D	89	PHE	0	-0.067	-0.055	22.801	-0.856	-0.856	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.873	0.944	22.535	-14.163	-14.163	0.000	0.000	0.000	0.000
90	D	91	VAL	0	0.010	0.024	24.796	-0.514	-0.514	0.000	0.000	0.000	0.000
91	D	92	PHE	0	-0.083	-0.062	27.431	-0.598	-0.598	0.000	0.000	0.000	0.000
92	D	93	ASP	-1	-0.820	-0.859	29.642	9.612	9.612	0.000	0.000	0.000	0.000
93	D	94	LYS	1	0.885	0.934	31.376	-9.028	-9.028	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.940	-0.971	33.816	8.822	8.822	0.000	0.000	0.000	0.000
95	D	96	GLY	0	-0.009	0.014	31.247	-0.038	-0.038	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.113	-0.074	32.236	-0.216	-0.216	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.040	-0.031	30.190	-0.037	-0.037	0.000	0.000	0.000	0.000
98	D	99	TYR	0	-0.140	-0.066	30.982	0.104	0.104	0.000	0.000	0.000	0.000
99	D	100	ILE	0	0.084	0.040	29.420	-0.058	-0.058	0.000	0.000	0.000	0.000
100	D	101	SER	0	-0.025	0.006	33.122	-0.188	-0.188	0.000	0.000	0.000	0.000
101	D	102	ALA	0	0.059	0.011	33.710	0.181	0.181	0.000	0.000	0.000	0.000
102	D	103	ALA	0	-0.035	-0.021	34.661	0.077	0.077	0.000	0.000	0.000	0.000
103	D	104	GLU	-1	-0.876	-0.961	34.367	8.860	8.860	0.000	0.000	0.000	0.000
104	D	105	LEU	0	0.039	0.033	28.198	0.040	0.040	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.925	0.950	31.608	-8.595	-8.595	0.000	0.000	0.000	0.000
106	D	107	HIS	0	-0.003	0.027	33.493	0.063	0.063	0.000	0.000	0.000	0.000
107	D	108	VAL	0	0.078	0.016	30.040	-0.090	-0.090	0.000	0.000	0.000	0.000
108	D	109	MET	0	0.032	0.040	25.600	0.103	0.103	0.000	0.000	0.000	0.000
109	D	110	THR	0	-0.060	-0.059	30.063	0.002	0.002	0.000	0.000	0.000	0.000
110	D	111	ASN	0	-0.100	-0.071	32.599	-0.101	-0.101	0.000	0.000	0.000	0.000
111	D	112	LEU	0	-0.028	-0.007	31.254	-0.096	-0.096	0.000	0.000	0.000	0.000
112	D	113	GLY	0	0.056	0.032	29.909	0.043	0.043	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-1.029	-0.998	30.053	9.095	9.095	0.000	0.000	0.000	0.000
114	D	115	LYS	1	0.835	0.900	32.621	-8.472	-8.472	0.000	0.000	0.000	0.000
115	D	116	LEU	0	-0.005	0.006	30.220	-0.223	-0.223	0.000	0.000	0.000	0.000
116	D	117	THR	0	-0.059	-0.043	27.814	0.325	0.325	0.000	0.000	0.000	0.000
117	D	118	ASP	-1	-0.875	-0.948	22.326	13.456	13.456	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.858	-0.933	25.443	11.740	11.740	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.866	-0.904	27.183	9.532	9.532	0.000	0.000	0.000	0.000
120	D	121	VAL	0	-0.006	0.003	26.397	-0.331	-0.331	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.837	-0.925	23.856	12.973	12.973	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-1.002	-1.010	27.190	9.869	9.869	0.000	0.000	0.000	0.000
123	D	124	MET	0	-0.088	-0.085	30.606	-0.303	-0.303	0.000	0.000	0.000	0.000
124	D	125	ILE	0	-0.053	-0.023	26.552	-0.254	-0.254	0.000	0.000	0.000	0.000
125	D	126	ARG	1	0.898	0.960	25.063	-11.874	-11.874	0.000	0.000	0.000	0.000
126	D	127	GLU	-1	-1.017	-1.013	31.180	8.242	8.242	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.007	0.014	33.501	-0.285	-0.285	0.000	0.000	0.000	0.000
128	D	129	ASP	-1	-0.965	-0.972	34.207	8.413	8.413	0.000	0.000	0.000	0.000
129	D	130	ILE	0	-0.042	-0.016	29.626	0.041	0.041	0.000	0.000	0.000	0.000
130	D	131	ASP	-1	-0.908	-0.947	33.252	9.338	9.338	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.020	-0.015	31.633	0.282	0.282	0.000	0.000	0.000	0.000
132	D	133	ASP	-1	-0.972	-1.001	29.979	10.170	10.170	0.000	0.000	0.000	0.000
133	D	134	GLY	0	-0.021	-0.010	28.500	0.279	0.279	0.000	0.000	0.000	0.000
134	D	135	GLN	0	-0.056	-0.013	29.452	0.207	0.207	0.000	0.000	0.000	0.000
135	D	136	VAL	0	0.106	0.044	31.764	-0.148	-0.148	0.000	0.000	0.000	0.000
136	D	137	ASN	0	-0.080	-0.034	34.436	-0.097	-0.097	0.000	0.000	0.000	0.000
137	D	138	TYR	0	0.033	0.001	35.877	-0.079	-0.079	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.952	-0.986	37.143	7.503	7.503	0.000	0.000	0.000	0.000
139	D	140	GLU	-1	-0.835	-0.913	37.406	8.299	8.299	0.000	0.000	0.000	0.000
140	D	141	PHE	0	0.054	0.023	31.926	-0.088	-0.088	0.000	0.000	0.000	0.000
141	D	142	VAL	0	-0.067	-0.031	36.500	-0.030	-0.030	0.000	0.000	0.000	0.000
142	D	143	GLN	0	-0.054	-0.040	39.374	-0.274	-0.274	0.000	0.000	0.000	0.000
143	D	144	MET	0	-0.017	0.034	35.000	-0.079	-0.079	0.000	0.000	0.000	0.000
144	D	145	MET	0	-0.062	-0.019	35.407	0.017	0.017	0.000	0.000	0.000	0.000
145	D	146	THR	0	-0.171	-0.066	38.613	-0.258	-0.258	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ASP)