FMO DATABASE

FMODB ID: 987Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-708183.535511
FMO2-HF: Nuclear repulsion	670949.576588
FMO2-HF: Total energy	-37233.958923
FMO2-MP2: Total energy	-37345.203435

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.
-6.378	-3.229	-0.036	-1.667	-1.445	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 : 0.045 / q_NPA : 0.006

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

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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	-0.020	0.023	3.723	-4.139	-0.990	-0.036	-1.667	-1.445	0.007
4	A	494	THR	0	0.024	0.003	6.494	0.851	0.851	0.000	0.000	0.000	0.000
5	A	495	GLU	-1	-0.789	-0.899	7.714	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	496	ASP	-1	-0.884	-0.935	11.282	-0.599	-0.599	0.000	0.000	0.000	0.000
7	A	497	GLU	-1	-0.823	-0.902	7.050	-2.551	-2.551	0.000	0.000	0.000	0.000
8	A	498	LYS	1	0.833	0.908	9.240	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	499	LEU	0	0.019	0.029	12.548	0.092	0.092	0.000	0.000	0.000	0.000
10	A	500	ASN	0	0.053	0.021	14.466	0.141	0.141	0.000	0.000	0.000	0.000
11	A	501	ILE	0	-0.040	-0.020	11.288	0.070	0.070	0.000	0.000	0.000	0.000
12	A	502	ALA	0	-0.004	-0.017	15.728	0.068	0.068	0.000	0.000	0.000	0.000
13	A	503	LYS	1	0.870	0.933	18.124	0.332	0.332	0.000	0.000	0.000	0.000
14	A	504	ARG	1	0.918	0.968	18.611	0.408	0.408	0.000	0.000	0.000	0.000
15	A	505	HIS	0	-0.006	0.001	16.630	0.053	0.053	0.000	0.000	0.000	0.000
16	A	506	LEU	0	-0.026	-0.012	15.889	0.040	0.040	0.000	0.000	0.000	0.000
17	A	507	LEU	0	0.021	0.020	20.272	0.033	0.033	0.000	0.000	0.000	0.000
18	A	508	PRO	0	0.011	-0.002	22.567	0.024	0.024	0.000	0.000	0.000	0.000
19	A	509	LYS	1	0.945	0.984	21.114	0.143	0.143	0.000	0.000	0.000	0.000
20	A	510	GLN	0	-0.037	-0.023	22.537	0.035	0.035	0.000	0.000	0.000	0.000
21	A	511	ILE	0	0.068	0.032	25.782	0.016	0.016	0.000	0.000	0.000	0.000
22	A	512	GLU	-1	-0.939	-0.967	28.367	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	513	ARG	1	0.901	0.957	25.857	0.061	0.061	0.000	0.000	0.000	0.000
24	A	514	ASN	0	-0.136	-0.068	27.728	0.022	0.022	0.000	0.000	0.000	0.000
25	A	515	ALA	0	-0.026	-0.013	31.453	0.004	0.004	0.000	0.000	0.000	0.000
26	A	516	LEU	0	0.028	0.037	31.080	0.003	0.003	0.000	0.000	0.000	0.000
27	A	517	LYS	1	0.901	0.927	33.440	0.066	0.066	0.000	0.000	0.000	0.000
28	A	518	LYS	1	0.911	0.936	30.302	0.129	0.129	0.000	0.000	0.000	0.000
29	A	519	GLY	0	0.064	0.033	32.672	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	520	GLU	-1	-0.848	-0.900	34.740	-0.059	-0.059	0.000	0.000	0.000	0.000
31	A	521	LEU	0	-0.002	-0.006	28.488	0.007	0.007	0.000	0.000	0.000	0.000
32	A	522	THR	0	-0.015	0.005	29.502	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	523	VAL	0	-0.029	-0.018	24.066	0.009	0.009	0.000	0.000	0.000	0.000
34	A	524	ASP	-1	-0.784	-0.877	25.496	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	525	ASP	-1	-0.758	-0.913	20.811	-0.255	-0.255	0.000	0.000	0.000	0.000
36	A	526	SER	0	-0.046	-0.031	20.800	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	527	ALA	0	0.060	0.040	22.322	0.016	0.016	0.000	0.000	0.000	0.000
38	A	528	ILE	0	-0.012	-0.011	17.652	0.013	0.013	0.000	0.000	0.000	0.000
39	A	529	ILE	0	0.015	0.023	16.050	0.016	0.016	0.000	0.000	0.000	0.000
40	A	530	GLY	0	0.057	0.051	17.849	0.034	0.034	0.000	0.000	0.000	0.000
41	A	531	ILE	0	-0.043	-0.044	18.190	0.036	0.036	0.000	0.000	0.000	0.000
42	A	532	ILE	0	-0.060	-0.033	13.225	0.045	0.045	0.000	0.000	0.000	0.000
43	A	533	ARG	1	0.826	0.869	15.306	0.224	0.224	0.000	0.000	0.000	0.000
44	A	534	TYR	0	0.012	0.016	16.524	0.037	0.037	0.000	0.000	0.000	0.000
45	A	535	TYR	0	-0.015	-0.033	18.442	0.023	0.023	0.000	0.000	0.000	0.000
46	A	536	THR	0	-0.131	-0.072	14.552	0.025	0.025	0.000	0.000	0.000	0.000
47	A	537	ARG	1	1.042	1.015	12.131	-0.490	-0.490	0.000	0.000	0.000	0.000
48	A	538	GLU	-1	-0.840	-0.906	10.328	0.245	0.245	0.000	0.000	0.000	0.000
49	A	539	ALA	0	0.069	0.034	4.851	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	540	GLY	0	0.023	0.012	6.898	-0.614	-0.614	0.000	0.000	0.000	0.000
51	A	541	VAL	0	0.076	0.026	8.982	0.053	0.053	0.000	0.000	0.000	0.000
52	A	542	ARG	1	0.984	0.992	11.954	-0.236	-0.236	0.000	0.000	0.000	0.000
53	A	543	GLY	0	-0.047	-0.047	14.369	0.001	0.001	0.000	0.000	0.000	0.000
54	A	544	LEU	0	0.022	-0.013	14.519	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	545	GLU	-1	-0.855	-0.936	16.591	-0.127	-0.127	0.000	0.000	0.000	0.000
56	A	546	ARG	1	0.810	0.924	17.395	-0.132	-0.132	0.000	0.000	0.000	0.000
57	A	547	GLU	-1	-0.798	-0.895	19.823	0.066	0.066	0.000	0.000	0.000	0.000
58	A	548	ILE	0	0.080	0.051	19.157	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	549	SER	0	-0.048	-0.027	22.612	0.004	0.004	0.000	0.000	0.000	0.000
60	A	550	LYS	1	0.875	0.935	24.418	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	551	LEU	0	0.035	0.017	24.838	0.003	0.003	0.000	0.000	0.000	0.000
62	A	552	CYS	0	-0.001	0.002	26.142	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	553	ARG	1	0.967	0.987	27.244	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	554	LYS	1	0.860	0.931	30.006	0.000	0.000	0.000	0.000	0.000	0.000
65	A	555	ALA	0	0.082	0.047	31.251	0.001	0.001	0.000	0.000	0.000	0.000
66	A	556	VAL	0	0.071	0.043	32.935	0.001	0.001	0.000	0.000	0.000	0.000
67	A	557	LYS	1	0.859	0.912	34.243	0.014	0.014	0.000	0.000	0.000	0.000
68	A	558	GLN	0	0.069	0.070	35.633	0.002	0.002	0.000	0.000	0.000	0.000
69	A	559	LEU	0	0.046	0.020	36.156	0.001	0.001	0.000	0.000	0.000	0.000
70	A	560	LEU	0	-0.078	-0.031	38.199	0.002	0.002	0.000	0.000	0.000	0.000
71	A	561	LEU	0	-0.101	-0.065	39.302	0.002	0.002	0.000	0.000	0.000	0.000
72	A	562	ASP	-1	-0.817	-0.917	42.231	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	563	LYS	1	0.897	0.954	42.832	0.019	0.019	0.000	0.000	0.000	0.000
74	A	564	SER	0	-0.065	-0.014	44.879	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	565	LEU	0	0.000	0.020	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	566	LYS	1	0.915	0.940	41.058	0.045	0.045	0.000	0.000	0.000	0.000
77	A	567	HIS	0	0.006	-0.006	34.106	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	568	ILE	0	-0.085	-0.009	32.563	0.004	0.004	0.000	0.000	0.000	0.000
79	A	569	GLU	-1	-0.862	-0.932	32.004	-0.088	-0.088	0.000	0.000	0.000	0.000
80	A	570	ILE	0	-0.061	-0.033	27.139	0.008	0.008	0.000	0.000	0.000	0.000
81	A	571	ASN	0	0.050	0.015	26.669	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	572	GLY	0	-0.019	-0.023	24.915	0.011	0.011	0.000	0.000	0.000	0.000
83	A	573	ASP	-1	-0.920	-0.948	25.705	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	574	ASN	0	0.051	0.013	29.086	0.005	0.005	0.000	0.000	0.000	0.000
85	A	575	LEU	0	0.001	0.018	22.617	0.007	0.007	0.000	0.000	0.000	0.000
86	A	576	HIS	0	-0.010	0.001	27.248	0.007	0.007	0.000	0.000	0.000	0.000
87	A	577	ASP	-1	-0.882	-0.936	28.098	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	578	TYR	0	-0.134	-0.096	28.515	0.002	0.002	0.000	0.000	0.000	0.000
89	A	579	LEU	0	-0.095	-0.071	23.161	0.008	0.008	0.000	0.000	0.000	0.000
90	A	580	GLY	0	-0.032	0.000	26.670	0.016	0.016	0.000	0.000	0.000	0.000
91	A	581	VAL	0	0.017	0.011	26.546	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	582	GLN	0	-0.015	0.008	22.708	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	583	ARG	1	0.875	0.940	20.190	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	584	PHE	0	-0.043	-0.014	17.131	0.038	0.038	0.000	0.000	0.000	0.000

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