FMO DATABASE

FMODB ID: MNV4Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-827435.935963
FMO2-HF: Nuclear repulsion	779667.438333
FMO2-HF: Total energy	-47768.49763
FMO2-MP2: Total energy	-47904.818596

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.
-4.201	-2.413	-0.021	-0.632	-1.134	0.001

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 : -0.029 / q_NPA : -0.038

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	-0.026	0.000	3.788	0.185	1.735	-0.019	-0.618	-0.913	0.001
4	A	555	VAL	0	-0.019	-0.029	5.909	0.290	0.290	0.000	0.000	0.000	0.000
5	A	556	LEU	0	-0.033	0.003	9.311	0.110	0.110	0.000	0.000	0.000	0.000
6	A	557	ILE	0	-0.020	-0.019	12.734	0.053	0.053	0.000	0.000	0.000	0.000
7	A	558	ALA	0	-0.011	-0.017	15.573	0.011	0.011	0.000	0.000	0.000	0.000
8	A	559	GLU	-1	-0.808	-0.924	19.009	-0.153	-0.153	0.000	0.000	0.000	0.000
9	A	560	ASP	-1	-0.773	-0.886	21.734	-0.163	-0.163	0.000	0.000	0.000	0.000
10	A	561	ASN	0	0.054	0.033	24.872	0.018	0.018	0.000	0.000	0.000	0.000
11	A	562	ASP	-1	-0.820	-0.905	24.031	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	563	ILE	0	-0.023	-0.016	23.596	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	564	CYS	0	-0.009	0.000	22.755	0.012	0.012	0.000	0.000	0.000	0.000
14	A	565	ARG	1	0.841	0.909	19.023	0.178	0.178	0.000	0.000	0.000	0.000
15	A	566	LEU	0	-0.052	-0.033	18.577	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	567	VAL	0	-0.037	-0.013	19.014	0.011	0.011	0.000	0.000	0.000	0.000
17	A	568	ALA	0	0.011	0.014	16.721	0.020	0.020	0.000	0.000	0.000	0.000
18	A	569	ALA	0	0.022	0.000	14.394	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	570	LYS	1	0.942	0.965	14.194	0.058	0.058	0.000	0.000	0.000	0.000
20	A	571	ALA	0	-0.059	-0.017	15.043	0.044	0.044	0.000	0.000	0.000	0.000
21	A	572	LEU	0	-0.019	-0.024	10.404	0.073	0.073	0.000	0.000	0.000	0.000
22	A	573	GLU	-1	-0.907	-0.939	9.945	0.028	0.028	0.000	0.000	0.000	0.000
23	A	574	LYS	1	0.933	0.963	10.495	-0.315	-0.315	0.000	0.000	0.000	0.000
24	A	575	CYS	0	-0.111	-0.057	7.030	0.236	0.236	0.000	0.000	0.000	0.000
25	A	576	THR	0	-0.020	-0.035	4.287	0.485	0.666	-0.001	-0.010	-0.169	0.000
26	A	577	ASN	0	0.039	0.024	5.604	0.085	0.085	0.000	0.000	0.000	0.000
27	A	578	ASP	-1	-0.900	-0.907	4.776	-1.781	-1.724	-0.001	-0.004	-0.052	0.000
28	A	579	ILE	0	0.033	0.020	6.638	-0.210	-0.210	0.000	0.000	0.000	0.000
29	A	580	THR	0	-0.039	-0.008	9.917	0.095	0.095	0.000	0.000	0.000	0.000
30	A	581	VAL	0	-0.006	-0.008	12.715	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	582	VAL	0	-0.049	-0.022	16.143	0.011	0.011	0.000	0.000	0.000	0.000
32	A	583	THR	0	0.024	0.000	19.217	0.006	0.006	0.000	0.000	0.000	0.000
33	A	584	ASN	0	0.059	0.026	22.573	0.012	0.012	0.000	0.000	0.000	0.000
34	A	585	GLY	0	0.099	0.043	22.504	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	586	LEU	0	-0.024	-0.006	22.768	-0.026	-0.026	0.000	0.000	0.000	0.000
36	A	587	GLN	0	0.053	0.009	20.852	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	588	ALA	0	0.026	0.034	18.352	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	589	LEU	0	0.011	0.004	18.155	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	590	GLN	0	-0.015	-0.023	19.443	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	591	ALA	0	-0.014	-0.008	15.265	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	592	TYR	0	-0.006	-0.013	13.251	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	593	GLN	0	-0.061	-0.029	15.499	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	594	ASN	0	-0.047	-0.013	16.089	0.024	0.024	0.000	0.000	0.000	0.000
44	A	595	ARG	1	0.818	0.912	7.710	1.252	1.252	0.000	0.000	0.000	0.000
45	A	596	GLN	0	-0.020	0.005	8.600	0.009	0.009	0.000	0.000	0.000	0.000
46	A	597	PHE	0	0.018	-0.009	8.719	-0.201	-0.201	0.000	0.000	0.000	0.000
47	A	598	ASP	-1	-0.838	-0.909	5.633	-4.295	-4.295	0.000	0.000	0.000	0.000
48	A	599	VAL	0	-0.037	-0.024	8.512	0.413	0.413	0.000	0.000	0.000	0.000
49	A	600	ILE	0	-0.001	-0.005	11.035	-0.068	-0.068	0.000	0.000	0.000	0.000
50	A	601	ILE	0	-0.030	-0.010	13.741	0.077	0.077	0.000	0.000	0.000	0.000
51	A	602	MET	0	-0.007	-0.014	16.362	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	603	ASP	-1	-0.786	-0.882	19.762	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	604	ILE	0	-0.084	-0.056	23.014	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	605	GLN	0	-0.100	-0.049	25.396	0.021	0.021	0.000	0.000	0.000	0.000
55	A	606	MET	0	-0.033	0.043	22.627	0.000	0.000	0.000	0.000	0.000	0.000
56	A	607	PRO	0	-0.112	-0.068	27.139	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	608	VAL	0	0.001	-0.025	28.333	0.010	0.010	0.000	0.000	0.000	0.000
58	A	609	MET	0	-0.033	-0.004	30.755	0.011	0.011	0.000	0.000	0.000	0.000
59	A	610	ASP	-1	-0.839	-0.920	32.551	-0.113	-0.113	0.000	0.000	0.000	0.000
60	A	611	GLY	0	-0.018	-0.019	34.338	0.004	0.004	0.000	0.000	0.000	0.000
61	A	612	LEU	0	0.016	-0.001	36.499	0.005	0.005	0.000	0.000	0.000	0.000
62	A	613	GLU	-1	-0.833	-0.918	35.857	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	614	ALA	0	-0.012	-0.008	35.495	0.005	0.005	0.000	0.000	0.000	0.000
64	A	615	VAL	0	-0.027	-0.011	37.504	0.005	0.005	0.000	0.000	0.000	0.000
65	A	616	SER	0	0.029	0.018	40.995	0.006	0.006	0.000	0.000	0.000	0.000
66	A	617	GLU	-1	-0.823	-0.918	37.729	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	618	ILE	0	-0.062	-0.021	38.349	0.004	0.004	0.000	0.000	0.000	0.000
68	A	619	ARG	1	0.774	0.865	41.630	0.065	0.065	0.000	0.000	0.000	0.000
69	A	620	ASN	0	-0.031	-0.019	41.933	0.009	0.009	0.000	0.000	0.000	0.000
70	A	621	TYR	0	0.000	0.001	40.634	0.005	0.005	0.000	0.000	0.000	0.000
71	A	622	GLU	-1	-0.812	-0.908	43.772	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	623	ARG	1	0.909	0.959	46.537	0.048	0.048	0.000	0.000	0.000	0.000
73	A	624	THR	0	-0.061	-0.037	45.555	0.003	0.003	0.000	0.000	0.000	0.000
74	A	625	HIS	1	0.812	0.906	42.813	0.049	0.049	0.000	0.000	0.000	0.000
75	A	626	ASN	0	0.000	0.011	47.841	0.001	0.001	0.000	0.000	0.000	0.000
76	A	627	THR	0	-0.029	-0.007	46.632	0.001	0.001	0.000	0.000	0.000	0.000
77	A	628	LYS	1	0.858	0.931	45.591	0.056	0.056	0.000	0.000	0.000	0.000
78	A	629	ARG	1	0.850	0.917	48.523	0.052	0.052	0.000	0.000	0.000	0.000
79	A	630	ALA	0	-0.055	-0.029	45.198	0.001	0.001	0.000	0.000	0.000	0.000
80	A	631	SER	0	0.047	0.034	47.178	0.001	0.001	0.000	0.000	0.000	0.000
81	A	632	ILE	0	-0.037	-0.022	42.732	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	633	ILE	0	-0.004	0.006	44.199	0.002	0.002	0.000	0.000	0.000	0.000
83	A	634	ALA	0	0.015	0.022	42.550	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	635	ILE	0	-0.017	-0.015	37.858	0.000	0.000	0.000	0.000	0.000	0.000
85	A	636	THR	0	-0.016	-0.033	40.732	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	637	ALA	0	-0.033	-0.014	40.079	0.002	0.002	0.000	0.000	0.000	0.000
87	A	638	ASP	-1	-0.890	-0.921	42.060	-0.094	-0.094	0.000	0.000	0.000	0.000
88	A	639	THR	0	-0.036	-0.030	44.463	0.001	0.001	0.000	0.000	0.000	0.000
89	A	640	ILE	0	-0.013	-0.011	47.220	0.000	0.000	0.000	0.000	0.000	0.000
90	A	641	ASP	-1	-0.926	-0.961	49.835	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	642	ASP	-1	-0.825	-0.877	51.925	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	643	ASP	-1	-0.938	-0.965	51.986	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	644	ARG	1	0.780	0.856	53.136	0.049	0.049	0.000	0.000	0.000	0.000
94	A	645	PRO	0	-0.015	0.008	51.830	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	646	GLY	0	0.015	-0.004	51.102	0.002	0.002	0.000	0.000	0.000	0.000
96	A	647	ALA	0	-0.064	-0.037	49.783	0.000	0.000	0.000	0.000	0.000	0.000
97	A	648	GLU	-1	-0.897	-0.954	44.543	-0.069	-0.069	0.000	0.000	0.000	0.000
98	A	649	LEU	0	0.031	0.013	43.549	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	650	ASP	-1	-0.797	-0.888	47.404	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	651	GLU	-1	-0.830	-0.918	48.277	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	652	TYR	0	-0.008	0.008	46.438	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	653	VAL	0	-0.033	-0.016	45.069	0.002	0.002	0.000	0.000	0.000	0.000
103	A	654	SER	0	0.036	0.026	44.557	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	655	LYS	1	0.858	0.932	36.635	0.118	0.118	0.000	0.000	0.000	0.000
105	A	656	PRO	0	0.025	-0.006	41.299	0.001	0.001	0.000	0.000	0.000	0.000
106	A	657	LEU	0	0.013	0.005	39.506	0.004	0.004	0.000	0.000	0.000	0.000
107	A	658	ASN	0	0.070	0.040	43.005	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	659	PRO	0	0.004	-0.016	43.226	0.002	0.002	0.000	0.000	0.000	0.000
109	A	660	ASN	0	-0.009	-0.005	45.407	0.001	0.001	0.000	0.000	0.000	0.000
110	A	661	GLN	0	0.089	0.060	48.343	0.000	0.000	0.000	0.000	0.000	0.000
111	A	662	LEU	0	0.020	0.007	42.020	0.001	0.001	0.000	0.000	0.000	0.000
112	A	663	ARG	1	0.909	0.944	45.860	0.075	0.075	0.000	0.000	0.000	0.000
113	A	664	ASP	-1	-0.888	-0.929	47.926	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	665	VAL	0	0.051	0.031	48.588	0.002	0.002	0.000	0.000	0.000	0.000
115	A	666	VAL	0	-0.010	-0.009	44.928	0.002	0.002	0.000	0.000	0.000	0.000
116	A	667	LEU	0	-0.051	-0.034	48.212	0.002	0.002	0.000	0.000	0.000	0.000
117	A	668	THR	0	-0.018	-0.012	51.051	0.003	0.003	0.000	0.000	0.000	0.000
118	A	669	CYS	0	-0.031	-0.006	49.596	0.002	0.002	0.000	0.000	0.000	0.000
119	A	670	HIS	0	-0.067	-0.016	49.480	0.001	0.001	0.000	0.000	0.000	0.000
120	A	671	SER	0	-0.112	-0.063	51.230	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:552:PRO)