FMO DATABASE

FMODB ID: 984Z2

Calculation Name: 3C97-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3C97

Chain ID: A

ChEMBL ID:

UniProt ID: Q2U940

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-826817.662155
FMO2-HF: Nuclear repulsion	779049.880998
FMO2-HF: Total energy	-47767.781157
FMO2-MP2: Total energy	-47904.17579

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:552:PRO)

Summations of interaction energy for fragment #1(A:552: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.
-5.301	-3.383	-0.022	-0.713	-1.181	0.002

Interaction energy analysis for fragmet #1(A:552:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.030

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	554	SER	0	-0.002	0.043	3.788	0.225	1.906	-0.020	-0.703	-0.958	0.002
4	A	555	VAL	0	-0.012	-0.027	5.900	0.277	0.277	0.000	0.000	0.000	0.000
5	A	556	LEU	0	-0.035	0.006	9.333	0.136	0.136	0.000	0.000	0.000	0.000
6	A	557	ILE	0	-0.019	-0.019	12.747	0.047	0.047	0.000	0.000	0.000	0.000
7	A	558	ALA	0	-0.023	-0.026	15.612	0.018	0.018	0.000	0.000	0.000	0.000
8	A	559	GLU	-1	-0.791	-0.916	19.035	-0.196	-0.196	0.000	0.000	0.000	0.000
9	A	560	ASP	-1	-0.775	-0.892	21.779	-0.190	-0.190	0.000	0.000	0.000	0.000
10	A	561	ASN	0	0.057	0.040	24.920	0.021	0.021	0.000	0.000	0.000	0.000
11	A	562	ASP	-1	-0.811	-0.907	24.105	-0.154	-0.154	0.000	0.000	0.000	0.000
12	A	563	ILE	0	-0.039	-0.025	23.687	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	564	CYS	0	0.005	0.005	22.692	0.010	0.010	0.000	0.000	0.000	0.000
14	A	565	ARG	1	0.836	0.920	19.159	0.197	0.197	0.000	0.000	0.000	0.000
15	A	566	LEU	0	-0.053	-0.032	18.668	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	567	VAL	0	-0.040	-0.015	19.126	0.011	0.011	0.000	0.000	0.000	0.000
17	A	568	ALA	0	0.018	0.015	16.654	0.018	0.018	0.000	0.000	0.000	0.000
18	A	569	ALA	0	0.030	0.002	14.496	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	570	LYS	1	0.929	0.957	14.254	0.073	0.073	0.000	0.000	0.000	0.000
20	A	571	ALA	0	-0.056	-0.015	15.013	0.045	0.045	0.000	0.000	0.000	0.000
21	A	572	LEU	0	-0.012	-0.024	10.358	0.069	0.069	0.000	0.000	0.000	0.000
22	A	573	GLU	-1	-0.908	-0.938	9.916	0.030	0.030	0.000	0.000	0.000	0.000
23	A	574	LYS	1	0.930	0.962	10.450	-0.308	-0.308	0.000	0.000	0.000	0.000
24	A	575	CYS	0	-0.110	-0.056	7.032	0.252	0.252	0.000	0.000	0.000	0.000
25	A	576	THR	0	-0.040	-0.057	4.487	0.439	0.608	-0.001	-0.007	-0.160	0.000
26	A	577	ASN	0	0.064	0.033	5.724	0.047	0.047	0.000	0.000	0.000	0.000
27	A	578	ASP	-1	-1.020	-0.985	4.715	-1.933	-1.865	-0.001	-0.003	-0.063	0.000
28	A	579	ILE	0	0.027	0.015	6.710	-0.232	-0.232	0.000	0.000	0.000	0.000
29	A	580	THR	0	-0.040	-0.014	9.988	0.118	0.118	0.000	0.000	0.000	0.000
30	A	581	VAL	0	-0.005	-0.003	12.755	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	582	VAL	0	-0.048	-0.027	16.191	0.018	0.018	0.000	0.000	0.000	0.000
32	A	583	THR	0	0.013	0.005	19.246	0.016	0.016	0.000	0.000	0.000	0.000
33	A	584	ASN	0	0.076	0.041	22.562	0.006	0.006	0.000	0.000	0.000	0.000
34	A	585	GLY	0	0.106	0.043	22.504	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	586	LEU	0	-0.029	-0.011	22.746	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	587	GLN	0	0.039	-0.005	20.922	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	588	ALA	0	0.029	0.038	18.338	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	589	LEU	0	0.006	0.001	18.120	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	590	GLN	0	-0.016	-0.026	19.387	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	591	ALA	0	-0.006	0.001	15.203	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	592	TYR	0	-0.016	-0.018	13.530	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	593	GLN	0	-0.050	-0.025	15.443	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	594	ASN	0	-0.046	-0.008	16.010	0.028	0.028	0.000	0.000	0.000	0.000
44	A	595	ARG	1	0.890	0.955	8.566	1.154	1.154	0.000	0.000	0.000	0.000
45	A	596	GLN	0	-0.003	0.015	8.420	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	597	PHE	0	0.010	-0.021	8.675	-0.235	-0.235	0.000	0.000	0.000	0.000
47	A	598	ASP	-1	-0.842	-0.905	5.367	-4.900	-4.900	0.000	0.000	0.000	0.000
48	A	599	VAL	0	-0.035	-0.026	8.516	0.425	0.425	0.000	0.000	0.000	0.000
49	A	600	ILE	0	-0.006	-0.008	10.974	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	601	ILE	0	-0.033	-0.011	13.413	0.078	0.078	0.000	0.000	0.000	0.000
51	A	602	MET	0	-0.011	-0.016	16.386	0.000	0.000	0.000	0.000	0.000	0.000
52	A	603	ASP	-1	-0.805	-0.881	19.776	-0.173	-0.173	0.000	0.000	0.000	0.000
53	A	604	ILE	0	-0.082	-0.067	23.042	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	605	GLN	0	-0.073	-0.034	25.407	0.023	0.023	0.000	0.000	0.000	0.000
55	A	606	MET	0	-0.058	0.034	23.030	0.001	0.001	0.000	0.000	0.000	0.000
56	A	607	PRO	0	-0.090	-0.061	27.161	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	608	VAL	0	-0.021	-0.032	28.447	0.010	0.010	0.000	0.000	0.000	0.000
58	A	609	MET	0	-0.021	-0.005	30.796	0.012	0.012	0.000	0.000	0.000	0.000
59	A	610	ASP	-1	-0.851	-0.920	32.580	-0.129	-0.129	0.000	0.000	0.000	0.000
60	A	611	GLY	0	-0.026	-0.031	34.357	0.005	0.005	0.000	0.000	0.000	0.000
61	A	612	LEU	0	0.015	-0.003	36.516	0.005	0.005	0.000	0.000	0.000	0.000
62	A	613	GLU	-1	-0.813	-0.895	35.726	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	614	ALA	0	-0.014	-0.005	35.598	0.005	0.005	0.000	0.000	0.000	0.000
64	A	615	VAL	0	-0.020	-0.011	37.542	0.006	0.006	0.000	0.000	0.000	0.000
65	A	616	SER	0	0.017	0.016	41.029	0.007	0.007	0.000	0.000	0.000	0.000
66	A	617	GLU	-1	-0.899	-0.963	37.592	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	618	ILE	0	-0.049	-0.019	38.213	0.005	0.005	0.000	0.000	0.000	0.000
68	A	619	ARG	1	0.778	0.883	41.682	0.073	0.073	0.000	0.000	0.000	0.000
69	A	620	ASN	0	-0.008	-0.006	42.278	0.009	0.009	0.000	0.000	0.000	0.000
70	A	621	TYR	0	-0.013	-0.012	40.963	0.006	0.006	0.000	0.000	0.000	0.000
71	A	622	GLU	-1	-0.820	-0.919	43.839	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	623	ARG	1	0.923	0.966	46.849	0.055	0.055	0.000	0.000	0.000	0.000
73	A	624	THR	0	-0.077	-0.039	45.491	0.003	0.003	0.000	0.000	0.000	0.000
74	A	625	HIS	1	0.831	0.923	42.978	0.056	0.056	0.000	0.000	0.000	0.000
75	A	626	ASN	0	0.005	0.015	47.920	0.001	0.001	0.000	0.000	0.000	0.000
76	A	627	THR	0	-0.022	-0.004	46.720	0.001	0.001	0.000	0.000	0.000	0.000
77	A	628	LYS	1	0.924	0.965	46.148	0.060	0.060	0.000	0.000	0.000	0.000
78	A	629	ARG	1	0.959	0.981	48.581	0.056	0.056	0.000	0.000	0.000	0.000
79	A	630	ALA	0	-0.087	-0.043	45.274	0.001	0.001	0.000	0.000	0.000	0.000
80	A	631	SER	0	0.056	0.034	47.221	0.001	0.001	0.000	0.000	0.000	0.000
81	A	632	ILE	0	-0.048	-0.026	42.748	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	633	ILE	0	0.013	0.016	44.220	0.002	0.002	0.000	0.000	0.000	0.000
83	A	634	ALA	0	0.016	0.021	42.554	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	635	ILE	0	-0.026	-0.022	37.954	0.001	0.001	0.000	0.000	0.000	0.000
85	A	636	THR	0	0.015	-0.009	40.724	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	637	ALA	0	-0.035	-0.023	40.071	0.002	0.002	0.000	0.000	0.000	0.000
87	A	638	ASP	-1	-0.909	-0.930	42.029	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	639	THR	0	-0.061	-0.044	44.434	0.002	0.002	0.000	0.000	0.000	0.000
89	A	640	ILE	0	-0.007	-0.006	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	641	ASP	-1	-0.924	-0.962	49.816	-0.071	-0.071	0.000	0.000	0.000	0.000
91	A	642	ASP	-1	-0.838	-0.891	51.914	-0.056	-0.056	0.000	0.000	0.000	0.000
92	A	643	ASP	-1	-0.950	-0.968	51.983	-0.063	-0.063	0.000	0.000	0.000	0.000
93	A	644	ARG	1	0.790	0.871	53.133	0.056	0.056	0.000	0.000	0.000	0.000
94	A	645	PRO	0	-0.016	0.011	51.842	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	646	GLY	0	0.007	-0.014	51.133	0.002	0.002	0.000	0.000	0.000	0.000
96	A	647	ALA	0	-0.092	-0.050	49.800	0.000	0.000	0.000	0.000	0.000	0.000
97	A	648	GLU	-1	-0.902	-0.957	44.824	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	649	LEU	0	0.016	0.000	43.613	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	650	ASP	-1	-0.834	-0.924	47.424	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	651	GLU	-1	-0.856	-0.939	48.292	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	652	TYR	0	0.005	0.015	46.283	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	653	VAL	0	-0.042	-0.019	45.023	0.002	0.002	0.000	0.000	0.000	0.000
103	A	654	SER	0	0.039	0.027	44.543	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	655	LYS	1	0.868	0.937	36.635	0.133	0.133	0.000	0.000	0.000	0.000
105	A	656	PRO	0	0.025	-0.005	41.250	0.001	0.001	0.000	0.000	0.000	0.000
106	A	657	LEU	0	0.018	0.007	39.532	0.004	0.004	0.000	0.000	0.000	0.000
107	A	658	ASN	0	0.074	0.048	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	659	PRO	0	0.006	-0.017	43.293	0.002	0.002	0.000	0.000	0.000	0.000
109	A	660	ASN	0	-0.015	-0.017	45.389	0.002	0.002	0.000	0.000	0.000	0.000
110	A	661	GLN	0	0.074	0.046	48.199	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	662	LEU	0	0.027	0.014	41.971	0.002	0.002	0.000	0.000	0.000	0.000
112	A	663	ARG	1	0.928	0.955	45.924	0.078	0.078	0.000	0.000	0.000	0.000
113	A	664	ASP	-1	-0.895	-0.929	47.926	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	665	VAL	0	0.046	0.024	48.560	0.002	0.002	0.000	0.000	0.000	0.000
115	A	666	VAL	0	-0.023	-0.016	45.058	0.002	0.002	0.000	0.000	0.000	0.000
116	A	667	LEU	0	-0.059	-0.040	48.226	0.002	0.002	0.000	0.000	0.000	0.000
117	A	668	THR	0	-0.019	-0.012	51.068	0.003	0.003	0.000	0.000	0.000	0.000
118	A	669	CYS	0	-0.038	0.003	49.611	0.002	0.002	0.000	0.000	0.000	0.000
119	A	670	HIS	0	-0.070	-0.024	49.536	0.001	0.001	0.000	0.000	0.000	0.000
120	A	671	SER	0	-0.069	-0.039	51.260	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:552:PRO)