FMO DATABASE

FMODB ID: 4J5GN

Calculation Name: 6B26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6B26

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZMT1

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-930460.693222
FMO2-HF: Nuclear repulsion	883837.963779
FMO2-HF: Total energy	-46622.729443
FMO2-MP2: Total energy	-46757.407935

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:295:ASN)

Summations of interaction energy for fragment #1(A:295:ASN)

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.
-25.494	-17.917	1.97	-3.452	-6.097	-0.008

Interaction energy analysis for fragmet #1(A:295:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.007

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	297	TYR	0	0.042	0.009	2.741	-0.907	1.140	0.174	-0.859	-1.363	0.002
4	A	298	VAL	0	-0.023	-0.002	6.698	0.074	0.074	0.000	0.000	0.000	0.000
5	A	299	ALA	0	0.048	0.033	10.395	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	300	LEU	0	-0.029	-0.024	13.055	0.082	0.082	0.000	0.000	0.000	0.000
7	A	301	TYR	0	-0.036	-0.021	15.773	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	302	LYS	1	0.925	0.968	17.409	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	303	PHE	0	0.007	0.001	16.666	0.014	0.014	0.000	0.000	0.000	0.000
10	A	304	LEU	0	-0.008	0.000	18.964	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	305	PRO	0	-0.027	-0.026	18.864	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	306	GLN	0	-0.038	-0.015	20.591	0.074	0.074	0.000	0.000	0.000	0.000
13	A	307	GLU	-1	-0.893	-0.932	20.535	-0.323	-0.323	0.000	0.000	0.000	0.000
14	A	308	ASN	0	-0.017	-0.018	20.706	0.017	0.017	0.000	0.000	0.000	0.000
15	A	309	ASN	0	-0.045	-0.021	17.233	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	310	ASP	-1	-0.764	-0.875	16.093	-0.574	-0.574	0.000	0.000	0.000	0.000
17	A	311	LEU	0	-0.086	-0.035	11.020	0.007	0.007	0.000	0.000	0.000	0.000
18	A	312	ALA	0	-0.013	-0.015	15.096	0.070	0.070	0.000	0.000	0.000	0.000
19	A	313	LEU	0	-0.013	-0.003	12.340	0.012	0.012	0.000	0.000	0.000	0.000
20	A	314	GLN	0	0.004	-0.010	15.936	0.015	0.015	0.000	0.000	0.000	0.000
21	A	315	PRO	0	-0.008	-0.011	16.236	0.070	0.070	0.000	0.000	0.000	0.000
22	A	316	GLY	0	0.013	0.001	15.264	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	317	ASP	-1	-0.840	-0.907	12.846	0.481	0.481	0.000	0.000	0.000	0.000
24	A	318	ARG	1	0.912	0.942	8.298	-2.133	-2.133	0.000	0.000	0.000	0.000
25	A	319	ILE	0	0.015	0.012	6.580	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	320	MET	0	-0.059	-0.024	2.862	-1.301	0.172	1.251	-0.706	-2.018	0.005
27	A	321	LEU	0	-0.008	-0.020	2.774	-2.323	-0.475	0.390	-0.749	-1.489	-0.005
28	A	322	VAL	0	-0.097	-0.051	3.021	-5.974	-4.091	0.137	-1.014	-1.007	-0.010
29	A	323	ASP	-1	-0.863	-0.929	5.833	-1.840	-1.840	0.000	0.000	0.000	0.000
30	A	324	ASP	-1	-0.915	-0.963	7.415	-1.141	-1.141	0.000	0.000	0.000	0.000
31	A	325	SER	0	-0.042	-0.025	9.325	0.389	0.389	0.000	0.000	0.000	0.000
32	A	326	ASN	0	-0.011	0.002	12.587	0.225	0.225	0.000	0.000	0.000	0.000
33	A	327	GLU	-1	-0.937	-0.980	13.262	-0.240	-0.240	0.000	0.000	0.000	0.000
34	A	328	ASP	-1	-0.910	-0.945	14.972	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	329	TRP	0	-0.057	-0.030	14.792	0.054	0.054	0.000	0.000	0.000	0.000
36	A	330	TRP	0	-0.008	0.001	7.826	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	331	LYS	1	0.958	0.995	9.617	1.760	1.760	0.000	0.000	0.000	0.000
38	A	332	GLY	0	0.023	-0.007	6.868	-0.693	-0.693	0.000	0.000	0.000	0.000
39	A	333	LYS	1	0.925	0.972	7.006	2.086	2.086	0.000	0.000	0.000	0.000
40	A	334	ILE	0	0.020	0.010	8.259	0.339	0.339	0.000	0.000	0.000	0.000
41	A	335	GLY	0	-0.020	0.000	11.086	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	336	ASP	-1	-0.906	-0.962	11.413	-0.835	-0.835	0.000	0.000	0.000	0.000
43	A	337	ARG	1	0.868	0.943	13.579	0.188	0.188	0.000	0.000	0.000	0.000
44	A	338	VAL	0	0.001	-0.026	10.430	-0.143	-0.143	0.000	0.000	0.000	0.000
45	A	339	GLY	0	0.017	0.012	11.472	0.149	0.149	0.000	0.000	0.000	0.000
46	A	340	PHE	0	0.002	-0.015	11.650	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	341	PHE	0	0.020	0.015	8.440	0.141	0.141	0.000	0.000	0.000	0.000
48	A	342	PRO	0	0.064	0.037	13.785	-0.068	-0.068	0.000	0.000	0.000	0.000
49	A	343	ALA	0	0.070	0.053	11.802	0.088	0.088	0.000	0.000	0.000	0.000
50	A	344	ASN	0	-0.081	-0.059	11.985	0.130	0.130	0.000	0.000	0.000	0.000
51	A	345	PHE	0	-0.024	-0.028	14.009	0.114	0.114	0.000	0.000	0.000	0.000
52	A	346	VAL	0	0.007	0.026	8.609	0.106	0.106	0.000	0.000	0.000	0.000
53	A	347	GLN	0	0.003	0.010	10.294	-0.198	-0.198	0.000	0.000	0.000	0.000
54	A	348	ARG	1	0.823	0.914	4.256	-9.273	-8.947	0.018	-0.124	-0.220	0.000
55	A	349	VAL	0	0.015	0.012	6.938	-0.693	-0.693	0.000	0.000	0.000	0.000
56	A	350	ARG	1	0.907	0.953	6.491	-1.382	-1.382	0.000	0.000	0.000	0.000
57	A	351	PRO	0	0.043	0.000	6.316	-0.522	-0.522	0.000	0.000	0.000	0.000
58	A	352	GLY	0	0.002	0.004	9.114	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	353	GLU	-1	-0.908	-0.936	10.984	2.396	2.396	0.000	0.000	0.000	0.000
60	A	354	ASN	0	-0.023	-0.014	12.868	0.108	0.108	0.000	0.000	0.000	0.000
61	A	355	VAL	0	-0.001	-0.012	12.751	0.093	0.093	0.000	0.000	0.000	0.000
62	A	356	TRP	0	0.010	0.015	15.754	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	357	ARG	1	0.979	0.983	18.972	-0.404	-0.404	0.000	0.000	0.000	0.000
64	A	358	CYS	0	-0.049	-0.002	21.454	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	359	CYS	0	-0.057	-0.032	24.536	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	360	GLN	0	0.047	0.022	27.671	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	361	PRO	0	-0.026	-0.006	29.165	0.026	0.026	0.000	0.000	0.000	0.000
68	A	362	PHE	0	0.035	0.017	27.847	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	363	SER	0	-0.033	-0.016	29.636	0.009	0.009	0.000	0.000	0.000	0.000
70	A	364	GLY	0	0.052	0.014	29.862	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	365	ASN	0	0.032	0.008	30.900	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	366	LYS	1	1.000	0.977	26.840	-0.298	-0.298	0.000	0.000	0.000	0.000
73	A	367	GLU	-1	-0.944	-0.952	29.411	0.288	0.288	0.000	0.000	0.000	0.000
74	A	368	GLN	0	-0.016	-0.012	32.076	0.011	0.011	0.000	0.000	0.000	0.000
75	A	369	GLY	0	-0.020	0.005	27.711	0.018	0.018	0.000	0.000	0.000	0.000
76	A	370	TYR	0	-0.023	0.000	26.982	0.043	0.043	0.000	0.000	0.000	0.000
77	A	371	MET	0	-0.085	-0.030	20.499	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	372	SER	0	0.012	0.002	25.960	0.008	0.008	0.000	0.000	0.000	0.000
79	A	373	LEU	0	-0.032	-0.008	22.823	0.035	0.035	0.000	0.000	0.000	0.000
80	A	374	LYS	1	0.970	0.979	25.213	-0.316	-0.316	0.000	0.000	0.000	0.000
81	A	375	GLU	-1	-0.857	-0.942	25.363	0.313	0.313	0.000	0.000	0.000	0.000
82	A	376	ASN	0	-0.063	-0.053	23.754	0.000	0.000	0.000	0.000	0.000	0.000
83	A	377	GLN	0	-0.033	-0.002	20.669	-0.027	-0.027	0.000	0.000	0.000	0.000
84	A	378	ILE	0	0.030	0.028	15.390	0.028	0.028	0.000	0.000	0.000	0.000
85	A	379	CYS	0	-0.048	-0.010	17.629	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	380	VAL	0	0.023	0.018	12.074	0.041	0.041	0.000	0.000	0.000	0.000
87	A	381	GLY	0	0.036	0.007	15.454	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	382	VAL	0	0.029	0.023	15.394	0.131	0.131	0.000	0.000	0.000	0.000
89	A	383	GLY	0	0.078	0.040	17.740	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	384	ARG	1	0.928	0.954	17.591	-1.127	-1.127	0.000	0.000	0.000	0.000
91	A	385	SER	0	-0.109	-0.061	20.829	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	386	LYS	1	0.966	0.992	22.769	-0.565	-0.565	0.000	0.000	0.000	0.000
93	A	387	ASP	-1	-0.814	-0.911	25.452	0.472	0.472	0.000	0.000	0.000	0.000
94	A	388	ALA	0	-0.044	-0.034	28.620	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	389	ASP	-1	-0.913	-0.947	31.609	0.337	0.337	0.000	0.000	0.000	0.000
96	A	390	GLY	0	-0.023	0.004	31.077	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	391	PHE	0	-0.056	-0.025	27.997	0.010	0.010	0.000	0.000	0.000	0.000
98	A	392	ILE	0	0.036	0.012	21.258	0.026	0.026	0.000	0.000	0.000	0.000
99	A	393	ARG	1	0.914	0.970	21.741	-0.591	-0.591	0.000	0.000	0.000	0.000
100	A	394	VAL	0	-0.005	0.007	18.847	0.098	0.098	0.000	0.000	0.000	0.000
101	A	395	SER	0	0.005	-0.015	15.529	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	396	SER	0	0.009	0.002	16.681	0.038	0.038	0.000	0.000	0.000	0.000
103	A	397	GLY	0	0.052	0.022	15.074	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	398	LYS	1	0.927	0.954	14.834	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	399	LYS	1	0.926	0.979	17.282	-0.421	-0.421	0.000	0.000	0.000	0.000
106	A	400	ARG	1	0.981	0.961	17.645	-0.911	-0.911	0.000	0.000	0.000	0.000
107	A	401	GLY	0	-0.013	0.000	20.661	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	402	LEU	0	-0.032	-0.018	23.278	0.063	0.063	0.000	0.000	0.000	0.000
109	A	403	VAL	0	-0.010	-0.002	23.753	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	404	PRO	0	0.094	0.047	26.520	0.025	0.025	0.000	0.000	0.000	0.000
111	A	405	VAL	0	-0.003	-0.021	25.943	0.027	0.027	0.000	0.000	0.000	0.000
112	A	406	ASP	-1	-0.913	-0.949	27.047	0.385	0.385	0.000	0.000	0.000	0.000
113	A	407	ALA	0	0.023	0.015	27.494	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	408	LEU	0	-0.068	-0.029	21.861	0.022	0.022	0.000	0.000	0.000	0.000
115	A	409	THR	0	0.015	0.007	23.784	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	410	GLU	-1	-0.952	-0.975	20.565	0.774	0.774	0.000	0.000	0.000	0.000
117	A	411	ILE	0	-0.025	-0.009	16.788	-0.089	-0.089	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:295:ASN)