FMO DATABASE

FMODB ID: Z637N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1277377.802331
FMO2-HF: Nuclear repulsion	1217712.060409
FMO2-HF: Total energy	-59665.741922
FMO2-MP2: Total energy	-59833.742014

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.
262.083	256.577	17.62	-5.649	-6.464	0.041

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 : -0.959 / q_NPA : -1.003

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	0.037	0.043	3.764	7.914	10.309	0.008	-1.106	-1.296	0.000
4	D	5	THR	0	-0.056	-0.058	6.487	-1.568	-1.568	0.000	0.000	0.000	0.000
5	D	6	GLU	-1	-0.963	-0.990	8.119	19.530	19.530	0.000	0.000	0.000	0.000
6	D	7	GLU	-1	-0.833	-0.905	11.245	25.714	25.714	0.000	0.000	0.000	0.000
7	D	8	GLN	0	0.071	0.045	6.465	3.017	3.017	0.000	0.000	0.000	0.000
8	D	9	ILE	0	-0.066	-0.028	10.053	-2.062	-2.062	0.000	0.000	0.000	0.000
9	D	10	ALA	0	-0.012	-0.010	12.857	-1.540	-1.540	0.000	0.000	0.000	0.000
10	D	11	GLU	-1	-0.820	-0.904	13.280	21.830	21.830	0.000	0.000	0.000	0.000
11	D	12	PHE	0	-0.025	-0.039	10.120	-0.568	-0.568	0.000	0.000	0.000	0.000
12	D	13	LYS	1	0.846	0.927	15.793	-15.864	-15.864	0.000	0.000	0.000	0.000
13	D	14	GLU	-1	-0.940	-0.965	18.525	14.381	14.381	0.000	0.000	0.000	0.000
14	D	15	ALA	0	0.059	0.021	18.874	-0.768	-0.768	0.000	0.000	0.000	0.000
15	D	16	PHE	0	-0.080	-0.042	19.549	-0.551	-0.551	0.000	0.000	0.000	0.000
16	D	17	SER	0	-0.015	-0.036	21.406	-0.386	-0.386	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.051	0.015	23.744	-0.587	-0.587	0.000	0.000	0.000	0.000
18	D	19	PHE	0	-0.006	-0.022	23.678	-0.545	-0.545	0.000	0.000	0.000	0.000
19	D	20	ASP	-1	-0.883	-0.944	25.443	11.860	11.860	0.000	0.000	0.000	0.000
20	D	21	LYS	1	0.765	0.867	27.380	-10.575	-10.575	0.000	0.000	0.000	0.000
21	D	22	ASP	-1	-0.896	-0.933	30.756	9.659	9.659	0.000	0.000	0.000	0.000
22	D	23	GLY	0	0.028	0.013	29.951	-0.253	-0.253	0.000	0.000	0.000	0.000
23	D	24	ASP	-1	-1.044	-1.020	28.882	10.573	10.573	0.000	0.000	0.000	0.000
24	D	25	GLY	0	0.035	0.021	24.567	0.214	0.214	0.000	0.000	0.000	0.000
25	D	26	THR	0	-0.049	-0.047	24.056	0.496	0.496	0.000	0.000	0.000	0.000
26	D	27	ILE	0	0.030	0.047	21.745	-0.273	-0.273	0.000	0.000	0.000	0.000
27	D	28	THR	0	-0.009	-0.048	25.614	0.081	0.081	0.000	0.000	0.000	0.000
28	D	29	THR	0	0.039	-0.001	24.992	0.410	0.410	0.000	0.000	0.000	0.000
29	D	30	LYS	1	0.777	0.873	25.033	-9.851	-9.851	0.000	0.000	0.000	0.000
30	D	31	GLU	-1	-0.689	-0.807	25.987	11.190	11.190	0.000	0.000	0.000	0.000
31	D	32	LEU	0	0.027	0.030	18.947	0.480	0.480	0.000	0.000	0.000	0.000
32	D	33	GLY	0	0.012	-0.006	21.661	0.598	0.598	0.000	0.000	0.000	0.000
33	D	34	THR	0	-0.038	-0.023	22.798	0.257	0.257	0.000	0.000	0.000	0.000
34	D	35	VAL	0	0.022	0.034	19.292	0.309	0.309	0.000	0.000	0.000	0.000
35	D	36	MET	0	0.002	-0.005	16.642	0.774	0.774	0.000	0.000	0.000	0.000
36	D	37	ARG	1	0.894	0.954	18.594	-12.197	-12.197	0.000	0.000	0.000	0.000
37	D	38	SER	0	-0.078	-0.040	20.911	0.039	0.039	0.000	0.000	0.000	0.000
38	D	39	LEU	0	0.004	-0.002	15.417	0.166	0.166	0.000	0.000	0.000	0.000
39	D	40	GLY	0	-0.012	0.013	16.312	0.956	0.956	0.000	0.000	0.000	0.000
40	D	41	GLN	0	0.001	-0.024	12.560	0.334	0.334	0.000	0.000	0.000	0.000
41	D	42	ASN	0	-0.034	-0.018	17.536	0.357	0.357	0.000	0.000	0.000	0.000
42	D	43	PRO	0	0.053	0.054	18.627	0.027	0.027	0.000	0.000	0.000	0.000
43	D	44	THR	0	-0.057	-0.043	20.191	-1.098	-1.098	0.000	0.000	0.000	0.000
44	D	45	GLU	-1	-0.920	-0.981	22.529	11.160	11.160	0.000	0.000	0.000	0.000
45	D	46	ALA	0	-0.062	-0.037	23.586	-0.173	-0.173	0.000	0.000	0.000	0.000
46	D	47	GLU	-1	-0.782	-0.872	16.799	17.568	17.568	0.000	0.000	0.000	0.000
47	D	48	LEU	0	0.023	0.017	19.947	0.398	0.398	0.000	0.000	0.000	0.000
48	D	49	GLN	0	-0.035	-0.019	21.800	-0.135	-0.135	0.000	0.000	0.000	0.000
49	D	50	ASP	-1	-0.975	-0.984	19.345	14.859	14.859	0.000	0.000	0.000	0.000
50	D	51	MET	0	0.010	0.021	16.865	0.772	0.772	0.000	0.000	0.000	0.000
51	D	52	ILE	0	0.021	0.012	19.589	0.123	0.123	0.000	0.000	0.000	0.000
52	D	53	ASN	0	-0.116	-0.074	22.972	-0.622	-0.622	0.000	0.000	0.000	0.000
53	D	54	GLU	-1	-0.968	-0.968	17.173	16.015	16.015	0.000	0.000	0.000	0.000
54	D	55	VAL	0	-0.045	-0.010	19.972	0.002	0.002	0.000	0.000	0.000	0.000
55	D	56	ASP	-1	-0.715	-0.811	21.855	10.670	10.670	0.000	0.000	0.000	0.000
56	D	57	ALA	0	-0.079	-0.038	25.408	-0.389	-0.389	0.000	0.000	0.000	0.000
57	D	58	ASP	-1	-0.996	-1.023	27.091	10.547	10.547	0.000	0.000	0.000	0.000
58	D	59	GLY	0	-0.102	-0.053	29.809	-0.379	-0.379	0.000	0.000	0.000	0.000
59	D	60	ASN	0	-0.066	-0.025	28.964	-0.477	-0.477	0.000	0.000	0.000	0.000
60	D	61	GLY	0	-0.005	0.002	28.019	-0.178	-0.178	0.000	0.000	0.000	0.000
61	D	62	THR	0	-0.149	-0.093	26.356	0.022	0.022	0.000	0.000	0.000	0.000
62	D	63	ILE	0	-0.012	-0.007	18.569	0.426	0.426	0.000	0.000	0.000	0.000
63	D	64	ASP	-1	-0.806	-0.921	20.360	14.376	14.376	0.000	0.000	0.000	0.000
64	D	65	PHE	0	-0.013	-0.009	16.214	0.890	0.890	0.000	0.000	0.000	0.000
65	D	66	PRO	0	-0.031	-0.012	16.781	1.280	1.280	0.000	0.000	0.000	0.000
66	D	67	GLU	-1	-0.775	-0.880	15.506	16.081	16.081	0.000	0.000	0.000	0.000
67	D	68	PHE	0	0.035	0.019	15.587	1.296	1.296	0.000	0.000	0.000	0.000
68	D	69	LEU	0	0.004	0.003	11.475	1.582	1.582	0.000	0.000	0.000	0.000
69	D	70	THR	0	-0.109	-0.061	11.403	2.890	2.890	0.000	0.000	0.000	0.000
70	D	71	MET	0	0.010	-0.008	10.932	2.421	2.421	0.000	0.000	0.000	0.000
71	D	72	MET	0	0.041	0.042	11.328	1.310	1.310	0.000	0.000	0.000	0.000
72	D	73	ALA	0	-0.022	0.007	7.292	2.637	2.637	0.000	0.000	0.000	0.000
73	D	74	ARG	1	0.788	0.879	6.642	-23.120	-23.120	0.000	0.000	0.000	0.000
74	D	75	LYS	1	0.849	0.901	8.566	-19.347	-19.347	0.000	0.000	0.000	0.000
75	D	76	MET	0	0.038	0.008	7.307	-0.104	-0.104	0.000	0.000	0.000	0.000
76	D	77	LYS	1	0.787	0.905	2.026	-85.062	-92.963	17.612	-4.543	-5.168	0.041
77	D	78	ASP	-1	-0.994	-0.995	5.749	26.484	26.484	0.000	0.000	0.000	0.000
78	D	79	THR	0	-0.050	-0.006	8.938	-3.787	-3.787	0.000	0.000	0.000	0.000
79	D	80	ASP	-1	-0.851	-0.943	8.923	25.587	25.587	0.000	0.000	0.000	0.000
80	D	81	SER	0	-0.033	-0.008	11.008	-1.254	-1.254	0.000	0.000	0.000	0.000
81	D	82	GLU	-1	-0.896	-0.938	13.030	14.912	14.912	0.000	0.000	0.000	0.000
82	D	83	GLU	-1	-0.810	-0.886	15.244	14.522	14.522	0.000	0.000	0.000	0.000
83	D	84	GLU	-1	-0.799	-0.889	12.932	22.169	22.169	0.000	0.000	0.000	0.000
84	D	85	ILE	0	-0.059	-0.029	17.048	-1.323	-1.323	0.000	0.000	0.000	0.000
85	D	86	ARG	1	0.674	0.804	18.943	-16.764	-16.764	0.000	0.000	0.000	0.000
86	D	87	GLU	-1	-0.758	-0.861	19.913	12.887	12.887	0.000	0.000	0.000	0.000
87	D	88	ALA	0	0.010	0.019	21.296	-0.726	-0.726	0.000	0.000	0.000	0.000
88	D	89	PHE	0	-0.063	-0.055	23.106	-0.817	-0.817	0.000	0.000	0.000	0.000
89	D	90	ARG	1	0.785	0.868	21.482	-14.361	-14.361	0.000	0.000	0.000	0.000
90	D	91	VAL	0	0.017	0.024	25.331	-0.499	-0.499	0.000	0.000	0.000	0.000
91	D	92	PHE	0	-0.081	-0.067	27.298	-0.607	-0.607	0.000	0.000	0.000	0.000
92	D	93	ASP	-1	-0.863	-0.913	29.932	9.627	9.627	0.000	0.000	0.000	0.000
93	D	94	LYS	1	0.842	0.896	31.697	-8.965	-8.965	0.000	0.000	0.000	0.000
94	D	95	ASP	-1	-0.934	-0.964	34.150	8.706	8.706	0.000	0.000	0.000	0.000
95	D	96	GLY	0	-0.001	0.020	31.546	-0.047	-0.047	0.000	0.000	0.000	0.000
96	D	97	ASN	0	-0.116	-0.074	32.530	-0.121	-0.121	0.000	0.000	0.000	0.000
97	D	98	GLY	0	-0.015	-0.010	30.402	-0.044	-0.044	0.000	0.000	0.000	0.000
98	D	99	TYR	0	-0.132	-0.059	31.160	0.088	0.088	0.000	0.000	0.000	0.000
99	D	100	ILE	0	0.064	0.038	29.323	-0.066	-0.066	0.000	0.000	0.000	0.000
100	D	101	SER	0	-0.006	0.001	33.345	-0.197	-0.197	0.000	0.000	0.000	0.000
101	D	102	ALA	0	0.040	0.005	33.877	0.180	0.180	0.000	0.000	0.000	0.000
102	D	103	ALA	0	-0.030	-0.017	34.846	0.077	0.077	0.000	0.000	0.000	0.000
103	D	104	GLU	-1	-0.832	-0.905	34.872	8.802	8.802	0.000	0.000	0.000	0.000
104	D	105	LEU	0	0.033	0.034	28.234	0.035	0.035	0.000	0.000	0.000	0.000
105	D	106	ARG	1	0.928	0.950	31.829	-8.623	-8.623	0.000	0.000	0.000	0.000
106	D	107	HIS	0	-0.003	0.010	33.700	0.055	0.055	0.000	0.000	0.000	0.000
107	D	108	VAL	0	0.046	0.002	30.186	-0.076	-0.076	0.000	0.000	0.000	0.000
108	D	109	MET	0	0.038	0.045	25.533	0.143	0.143	0.000	0.000	0.000	0.000
109	D	110	THR	0	-0.068	-0.063	30.296	0.011	0.011	0.000	0.000	0.000	0.000
110	D	111	ASN	0	-0.094	-0.055	32.799	-0.072	-0.072	0.000	0.000	0.000	0.000
111	D	112	LEU	0	0.004	0.012	31.763	-0.081	-0.081	0.000	0.000	0.000	0.000
112	D	113	GLY	0	0.060	0.036	30.172	0.048	0.048	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-1.019	-0.997	30.306	8.973	8.973	0.000	0.000	0.000	0.000
114	D	115	LYS	1	0.829	0.900	32.862	-8.462	-8.462	0.000	0.000	0.000	0.000
115	D	116	LEU	0	-0.001	0.013	30.334	-0.227	-0.227	0.000	0.000	0.000	0.000
116	D	117	THR	0	-0.072	-0.062	28.131	0.319	0.319	0.000	0.000	0.000	0.000
117	D	118	ASP	-1	-0.878	-0.946	23.005	13.193	13.193	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.822	-0.910	25.793	11.668	11.668	0.000	0.000	0.000	0.000
119	D	120	GLU	-1	-0.852	-0.891	27.566	9.570	9.570	0.000	0.000	0.000	0.000
120	D	121	VAL	0	-0.016	0.001	26.642	-0.296	-0.296	0.000	0.000	0.000	0.000
121	D	122	ASP	-1	-0.792	-0.902	24.842	12.741	12.741	0.000	0.000	0.000	0.000
122	D	123	GLU	-1	-0.928	-0.960	27.641	9.901	9.901	0.000	0.000	0.000	0.000
123	D	124	MET	0	-0.093	-0.073	31.056	-0.323	-0.323	0.000	0.000	0.000	0.000
124	D	125	ILE	0	-0.054	-0.033	27.289	-0.256	-0.256	0.000	0.000	0.000	0.000
125	D	126	ARG	1	0.762	0.865	26.268	-11.648	-11.648	0.000	0.000	0.000	0.000
126	D	127	GLU	-1	-1.025	-1.013	31.687	8.241	8.241	0.000	0.000	0.000	0.000
127	D	128	ALA	0	-0.027	0.000	33.973	-0.309	-0.309	0.000	0.000	0.000	0.000
128	D	129	ASP	-1	-0.945	-0.968	34.731	8.402	8.402	0.000	0.000	0.000	0.000
129	D	130	ILE	0	-0.034	-0.011	30.050	0.038	0.038	0.000	0.000	0.000	0.000
130	D	131	ASP	-1	-0.901	-0.957	33.804	9.254	9.254	0.000	0.000	0.000	0.000
131	D	132	GLY	0	0.023	-0.006	32.038	0.273	0.273	0.000	0.000	0.000	0.000
132	D	133	ASP	-1	-0.930	-0.959	30.382	10.330	10.330	0.000	0.000	0.000	0.000
133	D	134	GLY	0	0.005	0.011	29.015	0.243	0.243	0.000	0.000	0.000	0.000
134	D	135	GLN	0	-0.086	-0.024	29.983	0.203	0.203	0.000	0.000	0.000	0.000
135	D	136	VAL	0	0.096	0.040	32.072	-0.142	-0.142	0.000	0.000	0.000	0.000
136	D	137	ASN	0	-0.121	-0.065	34.936	-0.118	-0.118	0.000	0.000	0.000	0.000
137	D	138	TYR	0	0.020	0.002	36.355	-0.072	-0.072	0.000	0.000	0.000	0.000
138	D	139	GLU	-1	-0.906	-0.959	37.594	7.435	7.435	0.000	0.000	0.000	0.000
139	D	140	GLU	-1	-0.791	-0.887	38.072	8.166	8.166	0.000	0.000	0.000	0.000
140	D	141	PHE	0	0.065	0.030	32.089	-0.099	-0.099	0.000	0.000	0.000	0.000
141	D	142	VAL	0	-0.047	-0.021	36.937	-0.027	-0.027	0.000	0.000	0.000	0.000
142	D	143	GLN	0	-0.079	-0.042	39.785	-0.212	-0.212	0.000	0.000	0.000	0.000
143	D	144	MET	0	-0.032	0.015	35.665	-0.089	-0.089	0.000	0.000	0.000	0.000
144	D	145	MET	0	-0.048	-0.014	35.363	0.008	0.008	0.000	0.000	0.000	0.000
145	D	146	THR	0	-0.192	-0.091	39.000	-0.317	-0.317	0.000	0.000	0.000	0.000

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