FMO DATABASE

FMODB ID: 988R2

Calculation Name: 4XLT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XLT

Chain ID: A

ChEMBL ID:

UniProt ID: C6VVW9

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1177104.385987
FMO2-HF: Nuclear repulsion	1125920.072753
FMO2-HF: Total energy	-51184.313234
FMO2-MP2: Total energy	-51334.408482

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-3.341	-0.844	-0.025	-1.127	-1.346	0.003

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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

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	2	ASP	-1	-0.797	-0.844	3.849	-1.501	0.646	-0.023	-1.095	-1.029	0.003
4	A	3	PHE	0	0.002	-0.010	6.952	0.051	0.051	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.024	-0.009	9.873	0.163	0.163	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.007	0.008	13.460	0.000	0.000	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.009	-0.015	16.343	0.026	0.026	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.764	-0.886	19.849	-0.203	-0.203	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.859	-0.937	22.674	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.023	-0.022	25.526	0.022	0.022	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.043	0.005	24.352	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.034	-0.017	24.010	0.002	0.002	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.798	-0.867	22.915	-0.138	-0.138	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.001	0.012	19.052	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	14	PHE	0	0.043	0.014	18.980	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.106	-0.055	19.311	0.020	0.020	0.000	0.000	0.000	0.000
17	A	16	GLN	0	0.022	0.005	16.147	0.030	0.030	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.860	-0.935	14.850	-0.202	-0.202	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.935	0.967	14.553	0.073	0.073	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.059	-0.037	15.795	0.050	0.050	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.022	0.006	11.132	0.048	0.048	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.030	0.027	10.461	0.046	0.046	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.875	0.961	12.226	0.063	0.063	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.101	-0.035	11.454	0.046	0.046	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.021	-0.003	9.187	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.087	-0.043	6.955	0.356	0.356	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.015	-0.011	5.160	-0.222	-0.222	0.000	0.000	0.000	0.000
28	A	27	THR	0	0.009	0.004	5.741	0.409	0.409	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.065	-0.052	6.604	0.121	0.121	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.014	0.001	8.627	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.865	0.936	10.325	0.741	0.741	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.006	-0.005	14.060	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.033	-0.017	16.369	0.021	0.021	0.000	0.000	0.000	0.000
34	A	33	ASN	0	0.007	-0.005	20.364	0.006	0.006	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.033	0.002	23.547	0.010	0.010	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.114	0.053	23.464	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.053	-0.027	23.763	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.013	0.009	22.797	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.007	0.011	19.680	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.019	-0.020	19.580	-0.039	-0.039	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.846	-0.919	21.444	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	41	HIS	0	0.006	0.008	13.743	0.058	0.058	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.022	0.005	15.522	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.863	0.941	18.002	0.235	0.235	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.102	-0.041	18.384	0.019	0.019	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.065	-0.022	13.291	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.063	0.034	15.031	0.045	0.045	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.065	-0.049	14.116	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.928	-0.970	11.707	-0.560	-0.560	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.022	0.010	9.816	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.051	0.010	4.472	-0.141	-0.058	-0.001	-0.010	-0.073	0.000
52	A	51	ASP	-1	-0.836	-0.878	4.677	-2.488	-2.221	-0.001	-0.022	-0.244	0.000
53	A	52	THR	0	-0.024	-0.009	6.228	-0.542	-0.542	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.008	-0.002	8.010	0.234	0.234	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.010	-0.006	10.659	0.069	0.069	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.048	-0.021	13.871	0.042	0.042	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.011	0.007	16.428	0.023	0.023	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.820	-0.920	20.022	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.000	-0.001	23.077	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.032	-0.025	25.893	0.010	0.010	0.000	0.000	0.000	0.000
61	A	60	MET	0	0.004	0.025	24.166	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	PRO	0	-0.033	-0.032	28.337	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.007	0.022	30.254	0.010	0.010	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.123	-0.066	26.757	0.001	0.001	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.002	0.006	28.143	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.086	0.024	25.160	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.001	-0.030	25.488	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.795	-0.890	27.960	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.013	-0.014	19.391	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	69	THR	0	0.049	0.009	22.610	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.971	-0.966	24.568	-0.194	-0.194	0.000	0.000	0.000	0.000
72	A	71	HIS	0	-0.006	-0.017	25.612	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.009	-0.006	17.110	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.001	-0.004	22.216	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	74	MET	0	-0.071	-0.030	24.359	0.013	0.013	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.043	-0.002	18.940	0.007	0.007	0.000	0.000	0.000	0.000
77	A	76	PRO	0	0.032	0.006	20.172	0.006	0.006	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.789	-0.895	19.641	-0.347	-0.347	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.046	-0.023	17.561	-0.043	-0.043	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.030	0.014	14.466	-0.061	-0.061	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.835	0.904	14.661	0.271	0.271	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.001	0.012	15.054	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.747	0.867	7.218	1.657	1.657	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.009	0.007	10.369	-0.298	-0.298	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.769	0.883	11.009	1.112	1.112	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.008	0.008	13.144	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.016	-0.017	12.141	0.037	0.037	0.000	0.000	0.000	0.000
88	A	87	MET	0	0.031	0.054	17.236	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.048	-0.029	18.283	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.084	0.034	21.353	0.011	0.011	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.009	-0.007	24.872	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.023	-0.001	27.180	0.012	0.012	0.000	0.000	0.000	0.000
93	A	92	VAL	0	-0.013	-0.010	25.931	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.822	-0.904	29.320	-0.097	-0.097	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.039	-0.028	31.054	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.022	0.010	32.065	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.887	-0.948	28.434	-0.152	-0.152	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.072	-0.046	26.689	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.925	-0.949	27.532	-0.136	-0.136	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.013	0.014	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.076	-0.054	23.909	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.970	-0.976	24.606	-0.185	-0.185	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.022	-0.003	26.102	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.055	-0.036	24.467	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	104	PRO	0	0.025	0.005	23.789	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.043	-0.019	20.485	-0.056	-0.056	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.060	-0.023	19.247	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	107	ILE	0	-0.004	0.022	14.951	0.012	0.012	0.000	0.000	0.000	0.000
109	A	108	GLN	0	-0.006	-0.025	18.249	0.027	0.027	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.020	0.014	19.509	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.079	-0.046	15.916	0.013	0.013	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.039	0.026	20.529	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.715	0.855	21.468	0.182	0.182	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.042	-0.046	21.846	0.015	0.015	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.057	0.026	14.304	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.871	-0.938	18.291	-0.130	-0.130	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.002	-0.010	12.734	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	117	PRO	0	-0.061	-0.035	13.524	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.034	0.025	14.819	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.060	0.028	10.614	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.959	0.969	8.934	-0.287	-0.287	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.817	-0.893	10.281	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.032	-0.009	12.754	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.022	-0.005	6.968	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.805	0.898	8.925	-0.170	-0.170	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.893	0.957	10.237	0.318	0.318	0.000	0.000	0.000	0.000
127	A	126	TRP	0	0.012	0.010	11.585	0.031	0.031	0.000	0.000	0.000	0.000
128	A	127	PHE	0	-0.018	-0.010	6.469	-0.145	-0.145	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.023	0.033	7.430	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.039	-0.020	7.098	0.185	0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)