FMO DATABASE

FMODB ID: 39KJL

Calculation Name: 5EE2-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5EE2

Chain ID: A

ChEMBL ID:
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UniProt ID: A0A0H4

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptAll
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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-948081.040025
FMO2-HF: Nuclear repulsion	903134.477937
FMO2-HF: Total energy	-44946.562088
FMO2-MP2: Total energy	-45080.850505

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:194:LEU)

Summations of interaction energy for fragment #1(A:194:LEU)

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.
-12.551	-3.379	7.906	-5.134	-11.946	-0.032

Interaction energy analysis for fragmet #1(A:194:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.031

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	196	LYS	1	0.851	0.920	3.792	-5.398	-2.111	-0.028	-1.667	-1.592	-0.005
4	A	197	GLY	0	0.006	0.016	4.585	0.984	1.129	-0.001	-0.008	-0.136	0.000
5	A	198	LYS	1	0.795	0.901	6.411	-0.435	-0.435	0.000	0.000	0.000	0.000
6	A	199	ILE	0	-0.045	-0.025	3.131	-0.167	0.304	0.094	-0.098	-0.467	0.000
7	A	200	THR	0	0.016	0.006	7.205	-0.184	-0.184	0.000	0.000	0.000	0.000
8	A	201	TYR	0	-0.016	-0.023	3.998	-0.199	0.007	0.000	-0.023	-0.184	0.000
9	A	202	GLN	0	0.044	0.032	10.575	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.068	-0.043	12.101	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	204	TRP	0	0.031	0.013	14.715	0.015	0.015	0.000	0.000	0.000	0.000
12	A	205	GLY	0	0.023	0.008	16.913	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	206	ILE	0	-0.010	-0.006	19.154	0.017	0.017	0.000	0.000	0.000	0.000
14	A	207	ARG	1	0.785	0.894	21.860	0.103	0.103	0.000	0.000	0.000	0.000
15	A	208	VAL	0	0.015	0.014	24.903	0.007	0.007	0.000	0.000	0.000	0.000
16	A	209	ARG	1	0.810	0.891	28.171	0.079	0.079	0.000	0.000	0.000	0.000
17	A	210	ASN	0	-0.001	-0.004	31.534	0.001	0.001	0.000	0.000	0.000	0.000
18	A	211	GLY	0	0.017	0.014	33.753	0.003	0.003	0.000	0.000	0.000	0.000
19	A	212	GLN	0	-0.019	-0.001	30.922	0.003	0.003	0.000	0.000	0.000	0.000
20	A	213	PHE	0	0.013	0.003	25.185	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	214	VAL	0	0.018	0.011	26.446	0.005	0.005	0.000	0.000	0.000	0.000
22	A	215	THR	0	0.051	0.017	22.128	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	216	SER	0	0.019	0.021	20.541	0.003	0.003	0.000	0.000	0.000	0.000
24	A	217	SER	0	-0.081	-0.023	21.941	0.014	0.014	0.000	0.000	0.000	0.000
25	A	235	VAL	0	-0.026	-0.022	23.468	0.002	0.002	0.000	0.000	0.000	0.000
26	A	236	LEU	0	0.004	0.006	18.124	0.000	0.000	0.000	0.000	0.000	0.000
27	A	237	SER	0	0.007	0.021	17.583	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	238	PHE	0	0.000	0.002	14.501	0.005	0.005	0.000	0.000	0.000	0.000
29	A	239	ILE	0	-0.010	-0.004	9.913	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	240	THR	0	-0.008	-0.009	9.521	0.020	0.020	0.000	0.000	0.000	0.000
31	A	241	ALA	0	0.023	0.013	5.506	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	242	ASN	0	-0.035	-0.032	7.404	0.138	0.138	0.000	0.000	0.000	0.000
33	A	243	PHE	0	0.025	-0.009	2.594	-4.596	-1.730	3.758	-1.915	-4.708	-0.026
34	A	244	ASN	0	-0.022	0.001	5.380	0.230	0.207	-0.001	-0.002	0.026	0.000
35	A	245	SER	0	-0.037	-0.035	8.617	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	246	ASN	0	-0.066	-0.026	6.750	-0.338	-0.338	0.000	0.000	0.000	0.000
37	A	247	THR	0	0.006	0.010	8.683	0.113	0.113	0.000	0.000	0.000	0.000
38	A	248	LEU	0	0.004	-0.015	7.951	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	249	ALA	0	-0.030	-0.008	10.842	0.073	0.073	0.000	0.000	0.000	0.000
40	A	250	GLY	0	0.008	-0.020	12.909	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	251	LYS	1	0.827	0.920	15.300	0.120	0.120	0.000	0.000	0.000	0.000
42	A	252	ILE	0	-0.005	0.001	16.094	0.009	0.009	0.000	0.000	0.000	0.000
43	A	253	LEU	0	0.015	0.003	18.972	0.006	0.006	0.000	0.000	0.000	0.000
44	A	254	GLY	0	0.059	0.013	22.324	0.000	0.000	0.000	0.000	0.000	0.000
45	A	255	ASN	0	-0.048	-0.038	25.366	0.004	0.004	0.000	0.000	0.000	0.000
46	A	256	SER	0	-0.022	-0.035	28.496	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	257	ASP	-1	-0.880	-0.897	29.917	-0.049	-0.049	0.000	0.000	0.000	0.000
48	A	258	TYR	0	-0.030	-0.041	20.928	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	259	GLY	0	0.027	0.021	27.112	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	260	PRO	0	-0.008	-0.026	27.188	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	261	ASP	-1	-0.757	-0.856	22.962	-0.100	-0.100	0.000	0.000	0.000	0.000
52	A	262	VAL	0	-0.040	0.005	19.143	0.000	0.000	0.000	0.000	0.000	0.000
53	A	263	ASP	-1	-0.877	-0.925	19.613	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	264	ILE	0	0.032	0.009	14.206	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	265	GLN	0	-0.026	-0.027	16.650	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	266	ASN	0	-0.028	-0.018	15.982	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	267	ALA	0	0.020	0.034	12.882	0.003	0.003	0.000	0.000	0.000	0.000
58	A	268	THR	0	0.029	0.008	11.393	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	269	ILE	0	-0.059	-0.023	4.835	0.015	0.015	0.000	0.000	0.000	0.000
60	A	270	THR	0	-0.015	-0.021	7.096	0.204	0.204	0.000	0.000	0.000	0.000
61	A	271	GLY	0	0.064	0.043	4.235	0.131	0.257	0.000	-0.024	-0.102	0.000
62	A	272	PRO	0	-0.034	-0.018	2.342	-2.172	-0.877	1.530	-1.156	-1.669	0.000
63	A	273	THR	0	-0.042	-0.028	3.425	0.586	0.102	0.009	0.702	-0.228	0.000
64	A	274	PHE	0	0.044	0.007	6.318	-0.291	-0.291	0.000	0.000	0.000	0.000
65	A	275	SER	0	-0.011	0.003	8.619	0.143	0.143	0.000	0.000	0.000	0.000
66	A	276	GLY	0	0.040	0.016	12.448	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	277	ASP	-1	-0.804	-0.872	15.713	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	278	ALA	0	0.002	0.007	18.035	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	279	THR	0	-0.031	-0.019	19.975	0.020	0.020	0.000	0.000	0.000	0.000
70	A	280	SER	0	0.018	-0.012	22.869	0.000	0.000	0.000	0.000	0.000	0.000
71	A	281	GLY	0	0.024	0.009	25.303	0.003	0.003	0.000	0.000	0.000	0.000
72	A	282	GLY	0	-0.019	0.000	28.601	0.005	0.005	0.000	0.000	0.000	0.000
73	A	283	LYS	1	0.788	0.882	27.400	0.090	0.090	0.000	0.000	0.000	0.000
74	A	284	SER	0	0.035	0.007	24.372	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	285	GLY	0	0.014	-0.003	22.368	0.012	0.012	0.000	0.000	0.000	0.000
76	A	286	LYS	1	0.801	0.892	18.702	0.199	0.199	0.000	0.000	0.000	0.000
77	A	287	LEU	0	-0.010	-0.002	12.850	0.013	0.013	0.000	0.000	0.000	0.000
78	A	288	GLU	-1	-0.836	-0.921	12.795	-0.272	-0.272	0.000	0.000	0.000	0.000
79	A	289	GLY	0	0.014	0.001	10.054	0.054	0.054	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.840	0.929	5.198	0.000	0.000	0.000	0.000	0.000	0.000
81	A	291	PHE	0	0.042	0.027	2.304	-1.465	-0.847	2.539	-0.857	-2.300	-0.001
82	A	292	PHE	0	0.009	0.003	3.980	-0.024	0.320	0.006	-0.047	-0.304	0.000
83	A	302	GLU	-1	-0.923	-0.960	9.465	0.116	0.116	0.000	0.000	0.000	0.000
84	A	303	VAL	0	-0.035	-0.018	3.860	-0.129	0.054	0.001	-0.023	-0.160	0.000
85	A	304	SER	0	0.049	0.019	6.359	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	305	ILE	0	-0.051	-0.013	5.885	-0.111	-0.111	0.000	0.000	0.000	0.000
87	A	306	GLY	0	0.031	0.006	8.127	0.085	0.085	0.000	0.000	0.000	0.000
88	A	307	GLY	0	-0.001	-0.001	10.060	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	308	LYS	1	0.838	0.927	12.677	0.256	0.256	0.000	0.000	0.000	0.000
90	A	309	ILE	0	0.003	-0.007	15.760	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	310	THR	0	-0.037	-0.019	18.386	0.017	0.017	0.000	0.000	0.000	0.000
92	A	311	PHE	0	0.014	-0.004	21.607	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	312	ASP	-1	-0.839	-0.919	24.798	-0.123	-0.123	0.000	0.000	0.000	0.000
94	A	313	GLY	0	-0.008	0.011	27.396	0.008	0.008	0.000	0.000	0.000	0.000
95	A	314	ASP	-1	-0.844	-0.904	28.596	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	315	ARG	1	0.858	0.908	24.226	0.122	0.122	0.000	0.000	0.000	0.000
97	A	316	SER	0	-0.050	-0.026	27.516	0.000	0.000	0.000	0.000	0.000	0.000
98	A	317	LEU	0	0.014	0.001	25.623	0.002	0.002	0.000	0.000	0.000	0.000
99	A	318	ASP	-1	-0.753	-0.834	22.844	-0.148	-0.148	0.000	0.000	0.000	0.000
100	A	319	THR	0	-0.061	-0.030	19.037	0.008	0.008	0.000	0.000	0.000	0.000
101	A	320	VAL	0	0.022	0.013	16.641	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	321	PHE	0	-0.014	-0.013	11.699	0.017	0.017	0.000	0.000	0.000	0.000
103	A	322	GLY	0	0.039	0.015	12.466	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	323	GLY	0	0.007	0.006	11.519	0.018	0.018	0.000	0.000	0.000	0.000
105	A	324	VAL	0	0.017	0.011	9.635	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	325	SER	0	-0.033	-0.032	7.029	0.010	0.010	0.000	0.000	0.000	0.000
107	A	326	TYR	0	-0.007	0.008	9.122	0.053	0.053	0.000	0.000	0.000	0.000
108	A	327	GLU	-1	-0.762	-0.858	11.093	0.309	0.309	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.868	0.918	6.584	-0.578	-0.578	0.000	0.000	0.000	0.000
110	A	329	LYS	1	0.827	0.903	8.685	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	330	LEU	0	0.028	0.016	4.606	-0.168	-0.030	-0.001	-0.016	-0.122	0.000
112	A	331	ASP	-1	-0.807	-0.904	7.630	1.544	1.544	0.000	0.000	0.000	0.000
113	A	332	ASP	-1	-0.808	-0.878	9.784	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	333	THR	0	-0.002	-0.001	10.270	0.043	0.043	0.000	0.000	0.000	0.000
115	A	334	SER	0	-0.057	-0.031	12.757	-0.084	-0.084	0.000	0.000	0.000	0.000
116	A	335	GLN	0	0.072	0.017	11.920	-0.027	-0.027	0.000	0.000	0.000	0.000
117	A	336	ASP	-1	-0.817	-0.877	13.455	-0.168	-0.168	0.000	0.000	0.000	0.000
118	A	337	THR	0	0.026	0.008	11.510	0.002	0.002	0.000	0.000	0.000	0.000
119	A	338	ASN	0	-0.037	-0.016	13.324	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	339	HIS	0	0.027	0.032	13.677	0.002	0.002	0.000	0.000	0.000	0.000
121	A	340	LEU	0	-0.017	-0.001	10.432	0.033	0.033	0.000	0.000	0.000	0.000
122	A	341	THR	0	0.029	0.013	14.440	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:LEU)