FMO DATABASE

FMODB ID: LNNY9

Calculation Name: 5TE9-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: 5TE9

Chain ID: A

ChEMBL ID:
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UniProt ID: B2JH95

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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1278684.045809
FMO2-HF: Nuclear repulsion	1223944.632249
FMO2-HF: Total energy	-54739.41356
FMO2-MP2: Total energy	-54900.251962

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:8:ASP)

Summations of interaction energy for fragment #1(A:8:ASP)

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.
27.893	33.876	6.051	-4.62	-7.413	0.021

Interaction energy analysis for fragmet #1(A:8:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.975

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	10	ILE	0	-0.042	-0.010	3.701	-10.216	-8.347	-0.006	-0.757	-1.106	0.004
4	A	11	HIS	0	0.099	0.057	4.793	-0.051	0.019	-0.001	-0.009	-0.060	0.000
5	A	12	ILE	0	0.005	0.000	6.534	-1.890	-1.890	0.000	0.000	0.000	0.000
6	A	13	LEU	0	-0.006	0.008	9.445	-0.372	-0.372	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.008	-0.007	13.233	-0.449	-0.449	0.000	0.000	0.000	0.000
8	A	15	VAL	0	-0.006	-0.015	15.468	-0.366	-0.366	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.794	-0.894	19.073	12.507	12.507	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.878	-0.945	21.147	11.164	11.164	0.000	0.000	0.000	0.000
11	A	18	SER	0	-0.046	-0.026	24.035	-0.270	-0.270	0.000	0.000	0.000	0.000
12	A	19	PRO	0	0.017	0.000	22.729	0.585	0.585	0.000	0.000	0.000	0.000
13	A	20	THR	0	0.012	-0.007	22.363	0.419	0.419	0.000	0.000	0.000	0.000
14	A	21	ASP	-1	-0.819	-0.897	21.499	12.632	12.632	0.000	0.000	0.000	0.000
15	A	22	VAL	0	-0.020	-0.015	17.568	0.795	0.795	0.000	0.000	0.000	0.000
16	A	23	MET	0	-0.057	-0.024	17.500	1.052	1.052	0.000	0.000	0.000	0.000
17	A	24	ILE	0	0.009	0.011	18.060	0.612	0.612	0.000	0.000	0.000	0.000
18	A	25	THR	0	-0.025	-0.021	13.245	0.479	0.479	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.928	0.962	13.472	-15.362	-15.362	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.809	-0.880	13.437	15.765	15.765	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.041	0.001	14.284	0.486	0.486	0.000	0.000	0.000	0.000
22	A	29	PHE	0	0.006	-0.031	7.857	0.775	0.775	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.930	-0.947	9.817	23.075	23.075	0.000	0.000	0.000	0.000
24	A	31	TYR	0	-0.086	-0.079	12.100	0.551	0.551	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.084	-0.043	11.708	-0.679	-0.679	0.000	0.000	0.000	0.000
26	A	33	LYS	1	0.859	0.939	8.882	-26.036	-26.036	0.000	0.000	0.000	0.000
27	A	34	LEU	0	-0.007	0.006	6.007	3.151	3.151	0.000	0.000	0.000	0.000
28	A	35	LEU	0	0.016	0.001	2.400	-6.451	-4.468	4.283	-2.531	-3.734	0.023
29	A	36	ASN	0	-0.080	-0.032	2.314	0.872	2.133	1.767	-1.185	-1.843	-0.007
30	A	37	PRO	0	0.026	0.011	3.869	-5.793	-5.549	0.004	-0.020	-0.227	0.000
31	A	38	LEU	0	-0.002	0.010	6.843	-1.189	-1.189	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.055	-0.035	9.830	-2.596	-2.596	0.000	0.000	0.000	0.000
33	A	40	VAL	0	-0.019	-0.018	13.034	-0.283	-0.283	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.012	0.003	16.490	-0.326	-0.326	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.045	0.016	19.820	0.017	0.017	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.786	-0.891	22.896	10.992	10.992	0.000	0.000	0.000	0.000
37	A	44	GLY	0	0.078	0.031	23.685	0.473	0.473	0.000	0.000	0.000	0.000
38	A	45	VAL	0	-0.045	-0.030	24.564	0.185	0.185	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.023	0.016	22.569	0.177	0.177	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.008	-0.001	20.290	0.604	0.604	0.000	0.000	0.000	0.000
41	A	48	MET	0	-0.044	-0.024	20.490	0.682	0.682	0.000	0.000	0.000	0.000
42	A	49	GLU	-1	-0.893	-0.941	22.810	12.116	12.116	0.000	0.000	0.000	0.000
43	A	50	PHE	0	-0.005	-0.006	13.538	0.302	0.302	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.051	-0.038	16.932	0.550	0.550	0.000	0.000	0.000	0.000
45	A	52	ARG	1	0.783	0.883	19.119	-11.674	-11.674	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.867	0.963	17.161	-16.734	-16.734	0.000	0.000	0.000	0.000
47	A	54	GLU	-1	-0.897	-0.947	21.073	11.267	11.267	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.002	-0.012	23.995	0.122	0.122	0.000	0.000	0.000	0.000
49	A	56	GLN	0	-0.018	-0.022	22.347	0.489	0.489	0.000	0.000	0.000	0.000
50	A	57	HIS	0	-0.017	-0.005	19.274	1.098	1.098	0.000	0.000	0.000	0.000
51	A	58	SER	0	-0.034	-0.016	20.178	0.374	0.374	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.923	-0.949	18.265	15.347	15.347	0.000	0.000	0.000	0.000
53	A	60	ALA	0	-0.018	0.005	15.840	1.207	1.207	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.043	-0.014	11.366	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	62	ARG	1	0.944	0.952	13.332	-18.795	-18.795	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.034	0.000	10.606	2.011	2.011	0.000	0.000	0.000	0.000
57	A	64	GLY	0	-0.014	-0.016	8.929	-0.815	-0.815	0.000	0.000	0.000	0.000
58	A	65	LEU	0	-0.028	-0.020	9.486	-0.698	-0.698	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.011	0.006	11.110	0.301	0.301	0.000	0.000	0.000	0.000
60	A	67	ILE	0	-0.008	-0.007	12.119	-0.498	-0.498	0.000	0.000	0.000	0.000
61	A	68	LEU	0	-0.001	0.001	15.847	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.722	-0.847	19.528	11.450	11.450	0.000	0.000	0.000	0.000
63	A	70	LEU	0	-0.046	-0.052	22.521	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	71	ASN	0	-0.086	-0.035	25.916	-0.677	-0.677	0.000	0.000	0.000	0.000
65	A	72	LEU	0	0.002	0.020	23.104	0.259	0.259	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.063	0.020	27.230	-0.387	-0.387	0.000	0.000	0.000	0.000
67	A	74	LYS	1	0.807	0.902	27.448	-10.605	-10.605	0.000	0.000	0.000	0.000
68	A	75	LYS	1	0.837	0.899	27.229	-10.647	-10.647	0.000	0.000	0.000	0.000
69	A	76	SER	0	0.001	0.003	27.560	0.366	0.366	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.078	0.040	24.909	0.313	0.313	0.000	0.000	0.000	0.000
71	A	78	ARG	1	0.915	0.949	25.273	-9.611	-9.611	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.794	-0.895	27.458	9.872	9.872	0.000	0.000	0.000	0.000
73	A	80	VAL	0	0.028	0.027	21.642	0.113	0.113	0.000	0.000	0.000	0.000
74	A	81	LEU	0	0.011	-0.001	21.735	0.287	0.287	0.000	0.000	0.000	0.000
75	A	82	GLN	0	-0.034	-0.032	24.016	0.098	0.098	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.778	-0.874	25.634	10.935	10.935	0.000	0.000	0.000	0.000
77	A	84	LEU	0	-0.033	-0.014	19.226	0.165	0.165	0.000	0.000	0.000	0.000
78	A	85	LYS	1	0.830	0.904	19.285	-14.148	-14.148	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.009	0.018	24.492	-0.216	-0.216	0.000	0.000	0.000	0.000
80	A	87	ASP	-1	-0.804	-0.896	23.197	12.672	12.672	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.049	0.013	23.486	0.414	0.414	0.000	0.000	0.000	0.000
82	A	89	ASP	-1	-0.849	-0.915	20.166	14.817	14.817	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.055	-0.031	18.751	0.920	0.920	0.000	0.000	0.000	0.000
84	A	91	MET	0	-0.021	0.013	19.027	0.338	0.338	0.000	0.000	0.000	0.000
85	A	92	LYS	1	0.787	0.872	17.601	-14.343	-14.343	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.031	0.003	13.313	0.697	0.697	0.000	0.000	0.000	0.000
87	A	94	PRO	0	-0.006	-0.001	12.379	-1.080	-1.080	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.003	-0.002	14.540	0.482	0.482	0.000	0.000	0.000	0.000
89	A	96	VAL	0	-0.012	0.001	14.882	-0.434	-0.434	0.000	0.000	0.000	0.000
90	A	97	VAL	0	-0.021	-0.021	17.475	0.021	0.021	0.000	0.000	0.000	0.000
91	A	98	LEU	0	-0.013	-0.011	18.065	0.004	0.004	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.025	-0.022	21.669	-0.364	-0.364	0.000	0.000	0.000	0.000
93	A	100	THR	0	0.007	-0.016	24.543	0.218	0.218	0.000	0.000	0.000	0.000
94	A	101	SER	0	0.036	0.008	27.110	-0.203	-0.203	0.000	0.000	0.000	0.000
95	A	102	LYS	1	0.894	0.931	26.122	-10.364	-10.364	0.000	0.000	0.000	0.000
96	A	103	SER	0	-0.015	-0.005	27.898	-0.096	-0.096	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.773	-0.886	28.575	10.156	10.156	0.000	0.000	0.000	0.000
98	A	105	GLU	-1	-0.761	-0.861	23.480	12.480	12.480	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.816	-0.894	27.044	10.228	10.228	0.000	0.000	0.000	0.000
100	A	107	VAL	0	-0.008	0.003	29.605	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.017	-0.015	26.494	-0.054	-0.054	0.000	0.000	0.000	0.000
102	A	109	ARG	1	0.770	0.881	23.311	-11.501	-11.501	0.000	0.000	0.000	0.000
103	A	110	THR	0	-0.088	-0.040	27.218	-0.087	-0.087	0.000	0.000	0.000	0.000
104	A	111	TYR	0	-0.037	-0.025	30.073	-0.243	-0.243	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.020	0.039	26.548	-0.071	-0.071	0.000	0.000	0.000	0.000
106	A	113	LEU	0	-0.047	-0.017	23.850	-0.223	-0.223	0.000	0.000	0.000	0.000
107	A	114	HIS	0	0.021	0.005	22.093	0.357	0.357	0.000	0.000	0.000	0.000
108	A	115	ALA	0	0.049	0.009	23.671	-0.126	-0.126	0.000	0.000	0.000	0.000
109	A	116	ASN	0	-0.002	-0.027	18.300	-0.619	-0.619	0.000	0.000	0.000	0.000
110	A	117	CYS	0	-0.016	0.008	18.441	0.674	0.674	0.000	0.000	0.000	0.000
111	A	118	TYR	0	0.031	0.026	19.513	-0.149	-0.149	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.045	-0.018	16.796	0.054	0.054	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.055	-0.024	20.639	-0.184	-0.184	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.804	0.905	20.923	-11.618	-11.618	0.000	0.000	0.000	0.000
115	A	122	PRO	0	0.021	-0.006	20.600	-0.533	-0.533	0.000	0.000	0.000	0.000
116	A	123	VAL	0	-0.007	-0.011	14.571	0.009	0.009	0.000	0.000	0.000	0.000
117	A	124	ASP	-1	-0.715	-0.841	16.279	16.151	16.151	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.046	0.014	10.111	0.385	0.385	0.000	0.000	0.000	0.000
119	A	126	THR	0	-0.032	-0.029	14.337	0.618	0.618	0.000	0.000	0.000	0.000
120	A	127	ARG	1	0.827	0.910	16.390	-13.106	-13.106	0.000	0.000	0.000	0.000
121	A	128	PHE	0	0.018	0.010	7.708	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	129	VAL	0	0.012	0.005	12.290	0.879	0.879	0.000	0.000	0.000	0.000
123	A	130	GLU	-1	-0.843	-0.914	13.318	14.690	14.690	0.000	0.000	0.000	0.000
124	A	131	VAL	0	-0.024	-0.017	12.145	-0.348	-0.348	0.000	0.000	0.000	0.000
125	A	132	VAL	0	0.005	-0.001	8.860	-0.126	-0.126	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.850	0.919	11.759	-15.528	-15.528	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.718	0.869	14.919	-14.614	-14.614	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.014	0.005	12.745	-1.073	-1.073	0.000	0.000	0.000	0.000
129	A	136	SER	0	0.019	0.007	13.446	0.845	0.845	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.915	-0.959	12.569	19.177	19.177	0.000	0.000	0.000	0.000
131	A	138	PHE	0	-0.076	-0.029	9.013	2.581	2.581	0.000	0.000	0.000	0.000
132	A	139	TRP	0	0.006	0.002	7.989	-2.323	-2.323	0.000	0.000	0.000	0.000
133	A	140	PHE	0	0.005	0.003	6.618	3.663	3.663	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.014	0.004	5.675	-2.130	-2.130	0.000	0.000	0.000	0.000
135	A	142	VAL	0	-0.044	-0.014	5.723	2.745	2.745	0.000	0.000	0.000	0.000
136	A	143	VAL	0	0.021	0.015	3.800	-3.284	-2.848	0.005	-0.117	-0.325	0.001
137	A	144	THR	0	-0.044	-0.017	6.938	-1.653	-1.653	0.000	0.000	0.000	0.000
138	A	145	LEU	0	0.047	0.008	5.057	3.196	3.316	-0.001	-0.001	-0.118	0.000
139	A	146	PRO	0	-0.017	0.005	8.643	-3.620	-3.620	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ASP)