FMO DATABASE

FMODB ID: MN84Z

Calculation Name: 1QZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QZM

Chain ID: A

ChEMBL ID:

UniProt ID: P0A9M0

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	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	94
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-707668.682489
FMO2-HF: Nuclear repulsion	670433.774854
FMO2-HF: Total energy	-37234.907635
FMO2-MP2: Total energy	-37346.069143

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:491:SER)

Summations of interaction energy for fragment #1(A:491:SER)

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.
-5.897	-2.912	-0.037	-1.586	-1.362	0.007

Interaction energy analysis for fragmet #1(A:491:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.004

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	493	TYR	0	-0.026	0.009	3.723	-3.814	-0.829	-0.037	-1.586	-1.362	0.007
4	A	494	THR	0	0.016	-0.022	6.342	0.930	0.930	0.000	0.000	0.000	0.000
5	A	495	GLU	-1	-0.812	-0.898	7.860	-0.067	-0.067	0.000	0.000	0.000	0.000
6	A	496	ASP	-1	-0.852	-0.925	11.415	-0.624	-0.624	0.000	0.000	0.000	0.000
7	A	497	GLU	-1	-0.783	-0.861	7.373	-2.422	-2.422	0.000	0.000	0.000	0.000
8	A	498	LYS	1	0.820	0.906	9.275	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	499	LEU	0	0.004	0.017	12.676	0.084	0.084	0.000	0.000	0.000	0.000
10	A	500	ASN	0	0.005	-0.003	14.424	0.108	0.108	0.000	0.000	0.000	0.000
11	A	501	ILE	0	-0.032	-0.012	11.283	0.066	0.066	0.000	0.000	0.000	0.000
12	A	502	ALA	0	-0.004	-0.016	15.782	0.066	0.066	0.000	0.000	0.000	0.000
13	A	503	LYS	1	0.850	0.907	18.124	0.313	0.313	0.000	0.000	0.000	0.000
14	A	504	ARG	1	0.931	0.973	18.804	0.417	0.417	0.000	0.000	0.000	0.000
15	A	505	HIS	0	-0.018	-0.005	16.829	0.055	0.055	0.000	0.000	0.000	0.000
16	A	506	LEU	0	-0.036	-0.020	15.909	0.040	0.040	0.000	0.000	0.000	0.000
17	A	507	LEU	0	0.030	0.022	20.272	0.034	0.034	0.000	0.000	0.000	0.000
18	A	508	PRO	0	0.013	0.000	22.701	0.024	0.024	0.000	0.000	0.000	0.000
19	A	509	LYS	1	0.891	0.935	20.049	0.166	0.166	0.000	0.000	0.000	0.000
20	A	510	GLN	0	-0.055	-0.053	22.624	0.034	0.034	0.000	0.000	0.000	0.000
21	A	511	ILE	0	0.082	0.044	25.782	0.016	0.016	0.000	0.000	0.000	0.000
22	A	512	GLU	-1	-0.870	-0.921	28.310	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	513	ARG	1	0.900	0.954	25.825	0.066	0.066	0.000	0.000	0.000	0.000
24	A	514	ASN	0	-0.126	-0.065	27.706	0.021	0.021	0.000	0.000	0.000	0.000
25	A	515	ALA	0	-0.018	-0.015	31.483	0.004	0.004	0.000	0.000	0.000	0.000
26	A	516	LEU	0	0.035	0.041	30.840	0.004	0.004	0.000	0.000	0.000	0.000
27	A	517	LYS	1	0.871	0.922	33.440	0.062	0.062	0.000	0.000	0.000	0.000
28	A	518	LYS	1	0.865	0.904	29.901	0.132	0.132	0.000	0.000	0.000	0.000
29	A	519	GLY	0	0.064	0.041	32.672	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	520	GLU	-1	-0.856	-0.914	34.748	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	521	LEU	0	-0.058	-0.028	28.802	0.007	0.007	0.000	0.000	0.000	0.000
32	A	522	THR	0	0.006	0.000	29.579	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	523	VAL	0	-0.047	-0.030	24.331	0.010	0.010	0.000	0.000	0.000	0.000
34	A	524	ASP	-1	-0.782	-0.867	25.640	-0.133	-0.133	0.000	0.000	0.000	0.000
35	A	525	ASP	-1	-0.755	-0.892	21.086	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	526	SER	0	-0.033	-0.038	20.967	0.000	0.000	0.000	0.000	0.000	0.000
37	A	527	ALA	0	0.059	0.040	22.358	0.019	0.019	0.000	0.000	0.000	0.000
38	A	528	ILE	0	-0.021	-0.017	17.777	0.016	0.016	0.000	0.000	0.000	0.000
39	A	529	ILE	0	0.023	0.025	16.035	0.020	0.020	0.000	0.000	0.000	0.000
40	A	530	GLY	0	0.061	0.054	17.715	0.040	0.040	0.000	0.000	0.000	0.000
41	A	531	ILE	0	-0.060	-0.051	18.209	0.039	0.039	0.000	0.000	0.000	0.000
42	A	532	ILE	0	-0.047	-0.031	13.071	0.048	0.048	0.000	0.000	0.000	0.000
43	A	533	ARG	1	0.819	0.862	15.209	0.185	0.185	0.000	0.000	0.000	0.000
44	A	534	TYR	0	0.024	0.016	16.433	0.039	0.039	0.000	0.000	0.000	0.000
45	A	535	TYR	0	-0.039	-0.037	18.385	0.019	0.019	0.000	0.000	0.000	0.000
46	A	536	THR	0	-0.143	-0.072	14.611	0.015	0.015	0.000	0.000	0.000	0.000
47	A	537	ARG	1	1.037	1.011	12.585	-0.530	-0.530	0.000	0.000	0.000	0.000
48	A	538	GLU	-1	-0.853	-0.922	10.304	0.244	0.244	0.000	0.000	0.000	0.000
49	A	539	ALA	0	0.069	0.040	4.875	0.007	0.007	0.000	0.000	0.000	0.000
50	A	540	GLY	0	0.034	0.026	6.921	-0.608	-0.608	0.000	0.000	0.000	0.000
51	A	541	VAL	0	0.065	0.019	9.012	0.072	0.072	0.000	0.000	0.000	0.000
52	A	542	ARG	1	0.986	0.996	12.362	-0.200	-0.200	0.000	0.000	0.000	0.000
53	A	543	GLY	0	-0.045	-0.031	14.390	0.002	0.002	0.000	0.000	0.000	0.000
54	A	544	LEU	0	0.029	-0.004	14.047	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	545	GLU	-1	-0.781	-0.855	16.617	-0.146	-0.146	0.000	0.000	0.000	0.000
56	A	546	ARG	1	0.838	0.918	17.712	-0.144	-0.144	0.000	0.000	0.000	0.000
57	A	547	GLU	-1	-0.706	-0.825	19.958	0.090	0.090	0.000	0.000	0.000	0.000
58	A	548	ILE	0	0.090	0.059	19.500	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	549	SER	0	-0.051	-0.037	22.639	0.003	0.003	0.000	0.000	0.000	0.000
60	A	550	LYS	1	0.756	0.873	24.448	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	551	LEU	0	0.016	0.008	24.957	0.002	0.002	0.000	0.000	0.000	0.000
62	A	552	CYS	0	-0.005	-0.002	26.062	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	553	ARG	1	0.976	0.995	27.275	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	554	LYS	1	0.885	0.945	29.745	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	555	ALA	0	0.069	0.039	31.282	0.001	0.001	0.000	0.000	0.000	0.000
66	A	556	VAL	0	0.057	0.042	32.965	0.001	0.001	0.000	0.000	0.000	0.000
67	A	557	LYS	1	0.843	0.911	34.477	0.012	0.012	0.000	0.000	0.000	0.000
68	A	558	GLN	0	0.080	0.063	35.537	0.001	0.001	0.000	0.000	0.000	0.000
69	A	559	LEU	0	0.052	0.028	36.527	0.001	0.001	0.000	0.000	0.000	0.000
70	A	560	LEU	0	-0.058	-0.026	38.158	0.002	0.002	0.000	0.000	0.000	0.000
71	A	561	LEU	0	-0.096	-0.052	39.602	0.002	0.002	0.000	0.000	0.000	0.000
72	A	562	ASP	-1	-0.746	-0.864	42.443	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	563	LYS	1	0.887	0.946	42.832	0.017	0.017	0.000	0.000	0.000	0.000
74	A	564	SER	0	-0.086	-0.058	44.879	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	565	LEU	0	-0.030	0.007	39.364	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	566	LYS	1	0.877	0.919	41.107	0.040	0.040	0.000	0.000	0.000	0.000
77	A	567	HIS	0	0.024	0.024	34.406	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	568	ILE	0	-0.068	-0.015	32.568	0.005	0.005	0.000	0.000	0.000	0.000
79	A	569	GLU	-1	-0.860	-0.926	32.139	-0.081	-0.081	0.000	0.000	0.000	0.000
80	A	570	ILE	0	-0.065	-0.031	27.441	0.009	0.009	0.000	0.000	0.000	0.000
81	A	571	ASN	0	0.050	0.015	26.801	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	572	GLY	0	-0.006	-0.016	24.806	0.011	0.011	0.000	0.000	0.000	0.000
83	A	573	ASP	-1	-0.923	-0.949	25.623	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	574	ASN	0	0.051	0.016	28.926	0.005	0.005	0.000	0.000	0.000	0.000
85	A	575	LEU	0	0.002	0.016	22.580	0.007	0.007	0.000	0.000	0.000	0.000
86	A	576	HIS	0	-0.031	-0.012	27.199	0.009	0.009	0.000	0.000	0.000	0.000
87	A	577	ASP	-1	-0.870	-0.937	28.036	0.005	0.005	0.000	0.000	0.000	0.000
88	A	578	TYR	0	-0.113	-0.078	28.483	0.002	0.002	0.000	0.000	0.000	0.000
89	A	579	LEU	0	-0.100	-0.070	23.149	0.009	0.009	0.000	0.000	0.000	0.000
90	A	580	GLY	0	0.045	0.039	26.676	0.017	0.017	0.000	0.000	0.000	0.000
91	A	581	VAL	0	0.027	0.013	27.042	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	582	GLN	0	-0.015	0.005	22.581	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	583	ARG	1	0.826	0.900	20.374	-0.136	-0.136	0.000	0.000	0.000	0.000
94	A	584	PHE	0	-0.028	-0.010	17.189	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:491:SER)