FMO DATABASE

FMODB ID: MNNLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1179193.720461
FMO2-HF: Nuclear repulsion	1128009.06681
FMO2-HF: Total energy	-51184.653651
FMO2-MP2: Total energy	-51334.732356

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.
-3.084	-0.987	-0.018	-1.073	-1.007	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 : 0.004 / q_NPA : 0.002

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	2	ASP	-1	-0.794	-0.833	3.879	-1.156	0.862	-0.016	-1.059	-0.943	0.003
4	A	3	PHE	0	0.022	-0.011	6.896	0.044	0.044	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.019	0.018	9.879	0.204	0.204	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.037	-0.017	13.459	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	6	VAL	0	-0.001	-0.001	16.353	0.032	0.032	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.792	-0.904	19.945	-0.197	-0.197	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.842	-0.936	22.495	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	9	SER	0	-0.001	-0.016	25.537	0.020	0.020	0.000	0.000	0.000	0.000
11	A	10	VAL	0	0.031	0.000	24.380	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	11	PHE	0	-0.039	-0.012	23.961	0.005	0.005	0.000	0.000	0.000	0.000
13	A	12	ASP	-1	-0.787	-0.857	22.697	-0.126	-0.126	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.001	0.016	19.290	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	14	PHE	0	0.042	0.014	18.711	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	15	THR	0	-0.079	-0.049	19.224	0.031	0.031	0.000	0.000	0.000	0.000
17	A	16	GLN	0	0.038	0.022	15.958	0.037	0.037	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.833	-0.911	14.419	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	18	LYS	1	0.887	0.945	14.247	0.073	0.073	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.061	-0.041	15.853	0.051	0.051	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.002	0.009	11.042	0.040	0.040	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.060	0.040	9.992	0.067	0.067	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.854	0.956	11.990	0.048	0.048	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.079	-0.064	11.292	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	24	GLY	0	0.032	0.022	8.681	0.019	0.019	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.073	-0.044	6.977	0.161	0.161	0.000	0.000	0.000	0.000
27	A	26	THR	0	0.015	-0.006	4.710	-0.314	-0.309	-0.001	-0.005	0.001	0.000
28	A	27	THR	0	-0.003	-0.006	5.481	0.518	0.518	0.000	0.000	0.000	0.000
29	A	28	SER	0	-0.070	-0.052	6.372	0.059	0.059	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.006	0.010	8.367	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.825	0.896	9.495	0.754	0.754	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.007	-0.010	13.671	-0.036	-0.036	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.016	-0.009	15.837	0.021	0.021	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.033	-0.028	20.163	0.003	0.003	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.025	-0.002	23.227	0.012	0.012	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.098	0.041	23.185	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	36	GLN	0	-0.069	-0.038	23.392	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.008	0.006	22.326	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.026	0.023	19.128	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	39	ILE	0	-0.010	-0.006	19.135	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.820	-0.900	21.267	-0.230	-0.230	0.000	0.000	0.000	0.000
42	A	41	HIS	0	-0.001	0.009	13.573	0.061	0.061	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.014	0.014	15.308	-0.024	-0.024	0.000	0.000	0.000	0.000
44	A	43	ARG	1	0.813	0.897	18.019	0.235	0.235	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.105	-0.050	18.305	0.026	0.026	0.000	0.000	0.000	0.000
46	A	45	GLN	0	-0.053	-0.025	13.143	-0.088	-0.088	0.000	0.000	0.000	0.000
47	A	46	GLY	0	0.061	0.028	15.104	0.041	0.041	0.000	0.000	0.000	0.000
48	A	47	ALA	0	-0.054	-0.045	14.145	-0.078	-0.078	0.000	0.000	0.000	0.000
49	A	48	ASP	-1	-0.924	-0.964	12.097	-0.582	-0.582	0.000	0.000	0.000	0.000
50	A	49	ILE	0	-0.015	0.013	9.931	-0.054	-0.054	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.030	0.001	4.544	-0.188	-0.114	-0.001	-0.009	-0.065	0.000
52	A	51	ASP	-1	-0.818	-0.862	5.059	-2.246	-2.246	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.027	-0.018	6.405	-0.566	-0.566	0.000	0.000	0.000	0.000
54	A	53	VAL	0	0.004	-0.005	8.234	0.251	0.251	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.018	-0.012	10.725	0.073	0.073	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.024	-0.006	14.088	0.037	0.037	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.021	0.014	16.576	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.791	-0.888	20.249	-0.183	-0.183	0.000	0.000	0.000	0.000
59	A	58	LEU	0	0.017	-0.002	23.354	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	59	GLN	0	-0.039	-0.025	26.325	0.015	0.015	0.000	0.000	0.000	0.000
61	A	60	MET	0	-0.028	0.021	23.620	0.007	0.007	0.000	0.000	0.000	0.000
62	A	61	PRO	0	-0.007	-0.012	27.993	0.001	0.001	0.000	0.000	0.000	0.000
63	A	62	GLY	0	-0.008	0.014	30.026	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	ILE	0	-0.101	-0.051	27.036	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ASN	0	-0.031	-0.035	28.059	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	65	GLY	0	0.063	0.020	25.070	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	PHE	0	0.053	0.013	25.409	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.755	-0.863	27.861	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	68	PHE	0	-0.027	-0.019	19.345	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.031	-0.033	22.857	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.933	-0.952	24.702	-0.197	-0.197	0.000	0.000	0.000	0.000
72	A	71	HIS	0	0.003	-0.015	25.486	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.001	-0.009	17.349	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	73	GLY	0	0.009	0.003	22.445	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	74	MET	0	-0.076	-0.030	24.761	0.012	0.012	0.000	0.000	0.000	0.000
76	A	75	LEU	0	-0.035	0.004	18.942	0.007	0.007	0.000	0.000	0.000	0.000
77	A	76	PRO	0	0.009	-0.003	20.456	0.000	0.000	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.803	-0.883	19.780	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.027	-0.014	17.821	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.023	0.017	14.658	-0.063	-0.063	0.000	0.000	0.000	0.000
81	A	80	ARG	1	0.859	0.896	14.796	0.283	0.283	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.011	0.001	15.332	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	82	ARG	1	0.733	0.854	7.599	1.607	1.607	0.000	0.000	0.000	0.000
84	A	83	ILE	0	-0.001	0.009	10.627	-0.300	-0.300	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.773	0.874	11.181	1.128	1.128	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.009	0.019	13.466	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	86	PHE	0	-0.027	-0.020	12.555	0.031	0.031	0.000	0.000	0.000	0.000
88	A	87	MET	0	0.016	0.040	17.774	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.039	-0.028	18.460	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	SER	0	0.082	0.019	21.541	0.012	0.012	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.026	-0.015	25.049	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.066	-0.036	27.449	0.016	0.016	0.000	0.000	0.000	0.000
93	A	92	VAL	0	-0.003	0.006	26.115	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.821	-0.906	29.535	-0.101	-0.101	0.000	0.000	0.000	0.000
95	A	94	ILE	0	-0.031	-0.021	31.245	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	95	SER	0	0.022	0.005	32.095	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	96	ASP	-1	-0.871	-0.926	28.830	-0.153	-0.153	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.060	-0.040	26.970	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.946	-0.962	28.038	-0.141	-0.141	0.000	0.000	0.000	0.000
100	A	99	GLN	0	0.003	0.001	29.506	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ALA	0	-0.067	-0.040	24.511	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.959	-0.981	25.299	-0.198	-0.198	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.040	-0.013	26.601	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.011	-0.018	25.044	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	104	PRO	0	-0.013	-0.019	23.932	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	105	HIS	0	-0.025	-0.004	20.939	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.062	-0.026	19.846	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	107	ILE	0	0.004	0.016	15.250	0.013	0.013	0.000	0.000	0.000	0.000
109	A	108	GLN	0	0.002	-0.022	18.465	0.022	0.022	0.000	0.000	0.000	0.000
110	A	109	LEU	0	0.027	0.032	20.010	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.080	-0.043	16.649	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	PRO	0	0.053	0.031	21.116	0.003	0.003	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.744	0.863	21.723	0.164	0.164	0.000	0.000	0.000	0.000
114	A	113	PRO	0	-0.039	-0.034	21.614	0.015	0.015	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.046	0.025	14.580	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	115	GLU	-1	-0.862	-0.942	18.381	-0.139	-0.139	0.000	0.000	0.000	0.000
117	A	116	ILE	0	-0.009	-0.009	12.766	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	117	PRO	0	-0.064	-0.036	13.499	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.036	0.031	14.605	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.069	0.030	10.995	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	120	ARG	1	0.926	0.957	8.992	-0.250	-0.250	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.821	-0.895	10.459	-0.131	-0.131	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.046	-0.019	13.192	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	123	LEU	0	0.030	0.007	7.654	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	124	LYS	1	0.807	0.894	9.781	-0.068	-0.068	0.000	0.000	0.000	0.000
126	A	125	ARG	1	0.863	0.941	10.681	0.378	0.378	0.000	0.000	0.000	0.000
127	A	126	TRP	0	-0.006	-0.001	11.632	0.052	0.052	0.000	0.000	0.000	0.000
128	A	127	PHE	0	0.005	0.002	6.779	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	128	PRO	0	0.032	0.038	7.867	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	129	SER	0	-0.055	-0.033	7.375	0.115	0.115	0.000	0.000	0.000	0.000

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