FMO DATABASE

FMODB ID: KG8J3

Calculation Name: 1Q5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q5Z

Chain ID: A

ChEMBL ID:

UniProt ID: P0CL52

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:

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1342971.327652
FMO2-HF: Nuclear repulsion	1286605.884153
FMO2-HF: Total energy	-56365.443499
FMO2-MP2: Total energy	-56530.910517

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:513:PRO)

Summations of interaction energy for fragment #1(A:513:PRO)

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.
-1.485	2.274	0.053	-1.767	-2.043	0.007

Interaction energy analysis for fragmet #1(A:513:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.047

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	515	SER	0	0.008	-0.009	3.577	-2.425	0.764	-0.005	-1.664	-1.519	0.007
4	A	516	GLY	0	0.032	0.008	4.778	0.297	0.404	-0.001	-0.009	-0.097	0.000
5	A	517	LEU	0	-0.063	-0.028	6.379	0.160	0.160	0.000	0.000	0.000	0.000
6	A	518	LYS	1	0.961	0.996	8.591	0.404	0.404	0.000	0.000	0.000	0.000
7	A	519	PHE	0	0.020	0.009	8.953	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	520	LYS	1	0.877	0.922	14.043	0.246	0.246	0.000	0.000	0.000	0.000
9	A	521	GLN	0	0.039	0.015	17.562	0.015	0.015	0.000	0.000	0.000	0.000
10	A	522	ASN	0	0.012	0.002	19.841	0.008	0.008	0.000	0.000	0.000	0.000
11	A	523	SER	0	-0.057	-0.032	18.022	0.011	0.011	0.000	0.000	0.000	0.000
12	A	524	PHE	0	0.034	0.014	19.243	0.003	0.003	0.000	0.000	0.000	0.000
13	A	525	LEU	0	0.015	0.007	21.583	0.010	0.010	0.000	0.000	0.000	0.000
14	A	526	SER	0	-0.019	-0.010	25.117	0.005	0.005	0.000	0.000	0.000	0.000
15	A	527	THR	0	-0.060	-0.032	22.601	0.000	0.000	0.000	0.000	0.000	0.000
16	A	528	VAL	0	-0.023	-0.003	24.432	0.000	0.000	0.000	0.000	0.000	0.000
17	A	529	PRO	0	-0.014	0.013	26.422	0.005	0.005	0.000	0.000	0.000	0.000
18	A	530	SER	0	0.022	-0.015	29.528	0.002	0.002	0.000	0.000	0.000	0.000
19	A	531	VAL	0	0.075	0.015	32.638	0.000	0.000	0.000	0.000	0.000	0.000
20	A	532	THR	0	0.030	0.013	34.307	0.001	0.001	0.000	0.000	0.000	0.000
21	A	533	ASN	0	-0.050	-0.003	32.551	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	534	MET	0	-0.037	-0.019	28.214	0.002	0.002	0.000	0.000	0.000	0.000
23	A	535	HIS	0	-0.017	-0.013	32.797	0.002	0.002	0.000	0.000	0.000	0.000
24	A	536	SER	0	-0.035	0.003	35.422	0.004	0.004	0.000	0.000	0.000	0.000
25	A	537	MET	0	0.009	-0.010	35.846	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	538	HIS	0	-0.014	-0.003	35.807	0.000	0.000	0.000	0.000	0.000	0.000
27	A	539	PHE	0	0.004	0.013	28.551	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	540	ASP	-1	-0.843	-0.916	28.239	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	541	ALA	0	-0.035	-0.016	27.494	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	542	ARG	1	0.791	0.855	20.929	0.095	0.095	0.000	0.000	0.000	0.000
31	A	543	GLU	-1	-0.736	-0.832	22.935	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	544	THR	0	-0.004	-0.007	22.929	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	545	PHE	0	-0.008	0.003	19.643	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	546	LEU	0	0.003	-0.006	17.786	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	547	GLY	0	0.031	0.021	18.288	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	548	VAL	0	-0.015	-0.016	19.792	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	549	ILE	0	0.011	0.007	14.886	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	550	ARG	1	0.871	0.945	15.101	0.171	0.171	0.000	0.000	0.000	0.000
39	A	551	LYS	1	0.860	0.918	15.772	0.158	0.158	0.000	0.000	0.000	0.000
40	A	552	ALA	0	0.014	0.030	16.467	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	553	LEU	0	-0.039	-0.002	10.410	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	554	GLU	-1	-0.738	-0.849	12.503	-0.255	-0.255	0.000	0.000	0.000	0.000
43	A	555	PRO	0	0.003	-0.001	11.034	0.005	0.005	0.000	0.000	0.000	0.000
44	A	556	ASP	-1	-0.833	-0.894	13.198	-0.210	-0.210	0.000	0.000	0.000	0.000
45	A	557	THR	0	-0.007	-0.017	14.881	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	558	SER	0	-0.092	-0.067	15.969	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	559	THR	0	-0.023	0.007	10.164	-0.040	-0.040	0.000	0.000	0.000	0.000
48	A	560	PRO	0	0.054	0.018	9.780	0.059	0.059	0.000	0.000	0.000	0.000
49	A	561	PHE	0	0.041	0.019	11.108	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	562	PRO	0	0.008	-0.008	9.196	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	563	VAL	0	0.022	0.027	5.991	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	564	ARG	1	0.886	0.950	7.876	0.310	0.310	0.000	0.000	0.000	0.000
53	A	565	ARG	1	0.960	0.985	10.446	0.267	0.267	0.000	0.000	0.000	0.000
54	A	566	ALA	0	-0.005	0.006	6.131	0.057	0.057	0.000	0.000	0.000	0.000
55	A	567	PHE	0	0.032	0.011	5.803	0.051	0.051	0.000	0.000	0.000	0.000
56	A	568	ASP	-1	-0.819	-0.918	8.037	-0.288	-0.288	0.000	0.000	0.000	0.000
57	A	569	GLY	0	0.002	0.005	10.882	0.053	0.053	0.000	0.000	0.000	0.000
58	A	570	LEU	0	-0.011	-0.001	6.171	0.039	0.039	0.000	0.000	0.000	0.000
59	A	571	ARG	1	0.760	0.858	9.812	0.365	0.365	0.000	0.000	0.000	0.000
60	A	572	ALA	0	-0.060	-0.038	12.230	0.044	0.044	0.000	0.000	0.000	0.000
61	A	573	GLU	-1	-0.832	-0.908	12.982	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	574	ILE	0	0.025	0.003	11.435	0.026	0.026	0.000	0.000	0.000	0.000
63	A	575	LEU	0	-0.028	-0.001	13.788	0.014	0.014	0.000	0.000	0.000	0.000
64	A	576	PRO	0	-0.019	0.009	16.561	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	577	ASN	0	0.019	-0.012	19.403	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	578	ASP	-1	-0.837	-0.892	22.224	-0.080	-0.080	0.000	0.000	0.000	0.000
67	A	579	THR	0	0.114	0.037	23.762	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	580	ILE	0	0.024	0.028	25.942	0.003	0.003	0.000	0.000	0.000	0.000
69	A	581	LYS	1	0.876	0.915	21.518	0.096	0.096	0.000	0.000	0.000	0.000
70	A	582	SER	0	-0.037	-0.042	21.446	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	583	ALA	0	0.006	-0.002	22.502	0.001	0.001	0.000	0.000	0.000	0.000
72	A	584	ALA	0	-0.001	0.001	23.533	0.004	0.004	0.000	0.000	0.000	0.000
73	A	585	LEU	0	0.025	0.021	16.759	0.005	0.005	0.000	0.000	0.000	0.000
74	A	586	LYS	1	0.832	0.899	20.717	0.075	0.075	0.000	0.000	0.000	0.000
75	A	587	ALA	0	0.015	0.014	22.577	0.005	0.005	0.000	0.000	0.000	0.000
76	A	588	GLN	0	-0.012	-0.002	20.725	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	589	CYS	0	-0.084	-0.047	18.316	0.000	0.000	0.000	0.000	0.000	0.000
78	A	590	SER	0	-0.075	-0.041	20.445	0.003	0.003	0.000	0.000	0.000	0.000
79	A	591	ASP	-1	-0.794	-0.880	22.764	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	592	ILE	0	0.029	0.016	15.741	0.002	0.002	0.000	0.000	0.000	0.000
81	A	593	ASP	-1	-0.831	-0.903	18.084	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	594	LYS	1	0.794	0.892	19.649	0.022	0.022	0.000	0.000	0.000	0.000
83	A	595	HIS	0	-0.040	-0.024	17.810	0.002	0.002	0.000	0.000	0.000	0.000
84	A	596	PRO	0	0.050	0.010	15.136	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	597	GLU	-1	-0.876	-0.917	12.260	-0.088	-0.088	0.000	0.000	0.000	0.000
86	A	598	LEU	0	0.021	0.004	11.782	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	599	LYS	1	0.843	0.930	12.666	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	600	ALA	0	0.048	0.028	8.665	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	601	LYS	1	0.762	0.877	7.835	0.051	0.051	0.000	0.000	0.000	0.000
90	A	602	MET	0	-0.004	0.016	8.640	-0.073	-0.073	0.000	0.000	0.000	0.000
91	A	603	GLU	-1	-0.835	-0.912	9.475	-0.115	-0.115	0.000	0.000	0.000	0.000
92	A	604	THR	0	-0.032	-0.033	3.095	-0.505	-0.116	0.060	-0.088	-0.361	0.000
93	A	605	LEU	0	-0.024	-0.026	5.868	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	606	LYS	1	0.789	0.889	7.902	0.145	0.145	0.000	0.000	0.000	0.000
95	A	607	GLU	-1	-0.774	-0.849	6.099	-0.200	-0.200	0.000	0.000	0.000	0.000
96	A	608	VAL	0	-0.074	-0.027	4.719	-0.100	-0.026	-0.001	-0.006	-0.066	0.000
97	A	609	ILE	0	-0.025	-0.012	7.204	0.048	0.048	0.000	0.000	0.000	0.000
98	A	610	THR	0	-0.059	-0.041	9.879	0.024	0.024	0.000	0.000	0.000	0.000
99	A	611	HIS	1	0.808	0.884	7.359	0.300	0.300	0.000	0.000	0.000	0.000
100	A	612	HIS	0	0.036	0.022	11.010	0.000	0.000	0.000	0.000	0.000	0.000
101	A	613	PRO	0	-0.002	-0.007	12.690	0.031	0.031	0.000	0.000	0.000	0.000
102	A	614	GLN	0	0.006	-0.016	15.304	0.013	0.013	0.000	0.000	0.000	0.000
103	A	615	LYS	1	0.816	0.920	14.341	0.173	0.173	0.000	0.000	0.000	0.000
104	A	616	GLU	-1	-0.880	-0.932	17.416	-0.093	-0.093	0.000	0.000	0.000	0.000
105	A	617	LYS	1	0.830	0.910	20.973	0.099	0.099	0.000	0.000	0.000	0.000
106	A	618	LEU	0	0.010	-0.005	16.572	0.006	0.006	0.000	0.000	0.000	0.000
107	A	619	ALA	0	0.038	0.025	20.404	0.005	0.005	0.000	0.000	0.000	0.000
108	A	620	GLU	-1	-0.814	-0.900	21.705	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	621	ILE	0	-0.010	-0.001	22.822	0.006	0.006	0.000	0.000	0.000	0.000
110	A	622	ALA	0	0.009	0.001	21.497	0.005	0.005	0.000	0.000	0.000	0.000
111	A	623	LEU	0	0.003	-0.005	23.636	0.007	0.007	0.000	0.000	0.000	0.000
112	A	624	GLN	0	-0.055	-0.021	26.780	0.003	0.003	0.000	0.000	0.000	0.000
113	A	625	PHE	0	0.036	-0.001	25.143	0.004	0.004	0.000	0.000	0.000	0.000
114	A	626	ALA	0	-0.057	-0.024	26.969	0.004	0.004	0.000	0.000	0.000	0.000
115	A	627	ARG	1	0.836	0.924	28.657	0.066	0.066	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.826	-0.912	31.542	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	629	ALA	0	0.033	0.016	29.967	0.001	0.001	0.000	0.000	0.000	0.000
118	A	630	GLY	0	0.014	0.015	31.381	0.000	0.000	0.000	0.000	0.000	0.000
119	A	631	LEU	0	-0.051	-0.013	23.269	0.002	0.002	0.000	0.000	0.000	0.000
120	A	632	THR	0	0.032	0.007	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	633	ARG	1	0.890	0.943	27.393	0.059	0.059	0.000	0.000	0.000	0.000
122	A	634	LEU	0	-0.005	0.002	27.466	0.004	0.004	0.000	0.000	0.000	0.000
123	A	635	LYS	1	0.878	0.928	27.665	0.046	0.046	0.000	0.000	0.000	0.000
124	A	636	GLY	0	0.021	0.031	25.960	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	637	GLU	-1	-0.896	-0.943	25.216	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	638	THR	0	-0.078	-0.050	22.887	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	639	ASP	-1	-0.740	-0.838	21.524	-0.095	-0.095	0.000	0.000	0.000	0.000
128	A	640	TYR	0	0.069	0.001	13.803	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	641	VAL	0	0.033	0.013	16.230	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	642	LEU	0	-0.003	0.000	17.078	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	643	SER	0	0.009	-0.031	19.164	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	644	ASN	0	-0.003	-0.001	13.742	0.001	0.001	0.000	0.000	0.000	0.000
133	A	645	VAL	0	0.019	0.009	14.538	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	646	LEU	0	-0.009	-0.005	15.755	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.727	-0.831	16.361	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	648	GLY	0	0.011	0.013	13.755	0.000	0.000	0.000	0.000	0.000	0.000
137	A	649	LEU	0	-0.051	-0.035	14.382	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	650	ILE	0	-0.042	-0.019	17.110	0.007	0.007	0.000	0.000	0.000	0.000
139	A	651	GLY	0	0.030	0.010	17.350	0.005	0.005	0.000	0.000	0.000	0.000
140	A	652	ASP	-1	-0.808	-0.879	18.111	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	653	GLY	0	-0.023	-0.009	20.701	0.007	0.007	0.000	0.000	0.000	0.000
142	A	654	SER	0	-0.040	-0.051	21.865	0.002	0.002	0.000	0.000	0.000	0.000
143	A	655	TRP	0	-0.040	-0.027	20.422	0.006	0.006	0.000	0.000	0.000	0.000
144	A	656	ARG	1	0.835	0.916	19.753	0.072	0.072	0.000	0.000	0.000	0.000
145	A	657	ALA	0	-0.019	0.003	26.725	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:513:PRO)