FMO DATABASE

FMODB ID: M3GKZ

Calculation Name: 4LZK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LZK

Chain ID: A

ChEMBL ID:

UniProt ID: B4EII9

Base Structure: X-ray

Registration Date: 2023-06-20

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1420545.297755
FMO2-HF: Nuclear repulsion	1361467.401493
FMO2-HF: Total energy	-59077.896262
FMO2-MP2: Total energy	-59253.116553

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:7:SER)

Summations of interaction energy for fragment #1(A:7:SER)

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.
-2.196	-0.23	-0.039	-0.869	-1.057	0

Interaction energy analysis for fragmet #1(A:7:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.013

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].
3	A	9	ASN	0	0.007	0.008	3.597	-1.940	-0.027	-0.038	-0.866	-1.008
4	A	10	LEU	0	0.003	-0.015	5.341	0.442	0.495	-0.001	-0.003	-0.049
5	A	11	GLU	-1	-0.926	-0.957	8.115	-0.749	-0.749	0.000	0.000	0.000
6	A	12	LYS	1	0.926	0.978	10.058	0.035	0.035	0.000	0.000	0.000
7	A	13	ALA	0	0.030	0.007	12.129	0.016	0.016	0.000	0.000	0.000
8	A	14	ALA	0	-0.043	-0.012	15.250	0.009	0.009	0.000	0.000	0.000
9	A	15	GLN	0	0.041	0.011	17.325	-0.021	-0.021	0.000	0.000	0.000
10	A	16	SER	0	-0.048	-0.038	21.059	0.020	0.020	0.000	0.000	0.000
11	A	17	ILE	0	0.009	0.025	23.474	-0.006	-0.006	0.000	0.000	0.000
12	A	18	GLN	0	0.010	-0.001	26.716	0.004	0.004	0.000	0.000	0.000
13	A	19	ILE	0	0.024	-0.006	29.949	-0.002	-0.002	0.000	0.000	0.000
14	A	20	LEU	0	-0.001	0.007	32.690	0.002	0.002	0.000	0.000	0.000
15	A	21	ALA	0	0.010	0.006	36.273	0.000	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.005	-0.014	38.880	0.000	0.000	0.000	0.000	0.000
17	A	23	ILE	0	0.021	-0.003	41.765	0.001	0.001	0.000	0.000	0.000
18	A	24	ASP	-1	-0.844	-0.935	44.895	-0.018	-0.018	0.000	0.000	0.000
19	A	25	THR	0	-0.001	-0.048	47.861	0.001	0.001	0.000	0.000	0.000
20	A	26	ASN	0	-0.024	-0.016	50.531	0.002	0.002	0.000	0.000	0.000
21	A	27	TYR	0	-0.023	-0.015	50.096	0.001	0.001	0.000	0.000	0.000
22	A	28	ILE	0	0.017	0.019	47.627	0.001	0.001	0.000	0.000	0.000
23	A	29	LYS	1	0.816	0.897	52.082	0.014	0.014	0.000	0.000	0.000
24	A	30	ARG	1	0.924	0.978	53.107	0.013	0.013	0.000	0.000	0.000
25	A	31	SER	0	-0.038	-0.019	53.092	0.001	0.001	0.000	0.000	0.000
26	A	32	HIS	0	-0.054	-0.021	51.285	0.002	0.002	0.000	0.000	0.000
27	A	33	PRO	0	0.031	0.014	55.916	0.000	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.043	-0.032	59.153	0.000	0.000	0.000	0.000	0.000
29	A	35	PRO	0	-0.001	0.027	54.683	0.001	0.001	0.000	0.000	0.000
30	A	36	SER	0	-0.005	-0.019	53.718	0.000	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.011	-0.001	55.183	-0.001	-0.001	0.000	0.000	0.000
32	A	38	ASN	0	0.004	-0.006	54.947	0.000	0.000	0.000	0.000	0.000
33	A	39	ALA	0	0.040	0.018	50.669	0.000	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.002	0.008	49.996	0.001	0.001	0.000	0.000	0.000
35	A	41	ASN	0	-0.063	-0.036	50.804	0.002	0.002	0.000	0.000	0.000
36	A	42	PRO	0	0.005	0.039	47.696	0.000	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.028	0.009	50.474	0.001	0.001	0.000	0.000	0.000
38	A	44	SER	0	-0.008	0.010	47.750	-0.001	-0.001	0.000	0.000	0.000
39	A	45	ILE	0	0.011	0.000	45.393	-0.001	-0.001	0.000	0.000	0.000
40	A	46	PRO	0	-0.006	0.009	45.671	0.001	0.001	0.000	0.000	0.000
41	A	47	SER	0	0.025	-0.001	40.638	-0.002	-0.002	0.000	0.000	0.000
42	A	48	THR	0	0.027	-0.003	42.628	-0.001	-0.001	0.000	0.000	0.000
43	A	49	ALA	0	-0.039	-0.005	44.700	-0.001	-0.001	0.000	0.000	0.000
44	A	50	LEU	0	-0.035	-0.018	40.385	-0.001	-0.001	0.000	0.000	0.000
45	A	51	PHE	0	0.004	0.013	39.580	0.001	0.001	0.000	0.000	0.000
46	A	52	MET	0	-0.049	0.015	34.848	0.001	0.001	0.000	0.000	0.000
47	A	53	LEU	0	0.018	0.021	33.798	-0.001	-0.001	0.000	0.000	0.000
48	A	54	ASN	0	0.006	-0.006	27.432	0.009	0.009	0.000	0.000	0.000
49	A	55	GLY	0	-0.009	0.019	28.337	-0.003	-0.003	0.000	0.000	0.000
50	A	56	HIS	0	0.017	-0.001	24.601	0.000	0.000	0.000	0.000	0.000
51	A	57	ALA	0	0.035	0.009	21.168	-0.008	-0.008	0.000	0.000	0.000
52	A	58	PRO	0	-0.001	0.000	16.413	0.012	0.012	0.000	0.000	0.000
53	A	59	GLY	0	0.002	-0.001	18.086	0.015	0.015	0.000	0.000	0.000
54	A	60	VAL	0	-0.025	-0.002	18.845	0.025	0.025	0.000	0.000	0.000
55	A	61	SER	0	-0.082	-0.036	22.499	-0.007	-0.007	0.000	0.000	0.000
56	A	62	SER	0	0.016	-0.017	25.146	0.007	0.007	0.000	0.000	0.000
57	A	63	SER	0	-0.044	-0.019	28.847	-0.002	-0.002	0.000	0.000	0.000
58	A	64	GLU	-1	-0.825	-0.908	29.803	-0.048	-0.048	0.000	0.000	0.000
59	A	65	GLY	0	0.030	0.012	33.163	0.001	0.001	0.000	0.000	0.000
60	A	66	ASN	0	-0.006	-0.012	35.709	0.005	0.005	0.000	0.000	0.000
61	A	67	GLY	0	0.063	0.029	36.831	0.000	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.009	-0.034	36.067	0.003	0.003	0.000	0.000	0.000
63	A	69	LEU	0	-0.003	0.021	31.181	0.004	0.004	0.000	0.000	0.000
64	A	70	GLY	0	0.011	0.004	31.522	-0.003	-0.003	0.000	0.000	0.000
65	A	71	LEU	0	0.000	0.003	27.011	-0.002	-0.002	0.000	0.000	0.000
66	A	72	LYS	1	0.881	0.944	23.830	-0.009	-0.009	0.000	0.000	0.000
67	A	73	LEU	0	0.017	0.011	22.240	-0.011	-0.011	0.000	0.000	0.000
68	A	74	ASN	0	-0.071	-0.035	17.572	0.038	0.038	0.000	0.000	0.000
69	A	75	VAL	0	0.005	-0.029	19.347	-0.007	-0.007	0.000	0.000	0.000
70	A	76	GLY	0	-0.021	-0.009	18.927	0.001	0.001	0.000	0.000	0.000
71	A	77	ASP	-1	-0.777	-0.885	19.981	-0.062	-0.062	0.000	0.000	0.000
72	A	78	LYS	1	0.901	0.947	22.301	0.078	0.078	0.000	0.000	0.000
73	A	79	VAL	0	-0.004	0.001	25.723	-0.006	-0.006	0.000	0.000	0.000
74	A	80	SER	0	-0.016	-0.027	28.658	0.004	0.004	0.000	0.000	0.000
75	A	81	LEU	0	-0.025	-0.007	31.874	-0.003	-0.003	0.000	0.000	0.000
76	A	82	MET	0	0.010	0.002	34.822	0.000	0.000	0.000	0.000	0.000
77	A	83	GLY	0	0.015	-0.006	37.996	0.001	0.001	0.000	0.000	0.000
78	A	84	THR	0	-0.037	-0.013	41.030	0.001	0.001	0.000	0.000	0.000
79	A	85	SER	0	0.043	0.047	43.736	0.000	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.050	0.007	44.819	-0.002	-0.002	0.000	0.000	0.000
81	A	87	ALA	0	-0.039	0.000	46.536	-0.001	-0.001	0.000	0.000	0.000
82	A	88	ASP	-1	-0.856	-0.933	43.967	-0.032	-0.032	0.000	0.000	0.000
83	A	89	ASN	0	-0.037	-0.012	45.788	0.001	0.001	0.000	0.000	0.000
84	A	90	SER	0	-0.024	-0.005	48.479	0.001	0.001	0.000	0.000	0.000
85	A	91	GLY	0	-0.017	-0.025	51.165	0.001	0.001	0.000	0.000	0.000
86	A	92	ASP	-1	-0.779	-0.862	51.953	-0.014	-0.014	0.000	0.000	0.000
87	A	93	ALA	0	-0.061	-0.037	49.392	-0.001	-0.001	0.000	0.000	0.000
88	A	94	ALA	0	0.003	-0.005	45.982	0.002	0.002	0.000	0.000	0.000
89	A	95	LEU	0	-0.015	-0.008	45.236	-0.002	-0.002	0.000	0.000	0.000
90	A	96	ILE	0	0.011	-0.002	39.492	0.002	0.002	0.000	0.000	0.000
91	A	97	TYR	0	-0.064	-0.040	43.446	-0.001	-0.001	0.000	0.000	0.000
92	A	98	HIS	0	-0.003	0.007	41.717	-0.001	-0.001	0.000	0.000	0.000
93	A	99	VAL	0	0.008	0.012	36.004	-0.001	-0.001	0.000	0.000	0.000
94	A	100	GLN	0	-0.023	-0.008	38.323	0.000	0.000	0.000	0.000	0.000
95	A	101	GLN	0	0.020	0.024	35.230	-0.002	-0.002	0.000	0.000	0.000
96	A	102	TYR	0	-0.027	-0.015	37.542	-0.001	-0.001	0.000	0.000	0.000
97	A	103	SER	0	-0.037	-0.038	37.414	0.001	0.001	0.000	0.000	0.000
98	A	104	GLY	0	0.013	0.023	34.089	-0.001	-0.001	0.000	0.000	0.000
99	A	105	ALA	0	-0.004	-0.004	30.132	0.000	0.000	0.000	0.000	0.000
100	A	106	GLN	0	0.084	0.041	31.730	0.000	0.000	0.000	0.000	0.000
101	A	107	VAL	0	-0.010	0.009	26.398	0.005	0.005	0.000	0.000	0.000
102	A	108	PHE	0	0.010	-0.012	27.612	0.001	0.001	0.000	0.000	0.000
103	A	109	ALA	0	-0.019	0.009	29.562	0.004	0.004	0.000	0.000	0.000
104	A	110	PRO	0	-0.011	-0.008	31.170	-0.003	-0.003	0.000	0.000	0.000
105	A	111	PHE	0	0.038	0.011	32.409	-0.002	-0.002	0.000	0.000	0.000
106	A	112	THR	0	-0.064	-0.015	34.514	0.001	0.001	0.000	0.000	0.000
107	A	113	ALA	0	0.013	0.007	36.242	-0.003	-0.003	0.000	0.000	0.000
108	A	114	VAL	0	-0.012	-0.002	34.938	0.001	0.001	0.000	0.000	0.000
109	A	115	THR	0	0.010	0.005	38.315	0.000	0.000	0.000	0.000	0.000
110	A	116	ILE	0	-0.034	-0.022	37.727	-0.002	-0.002	0.000	0.000	0.000
111	A	117	GLU	-1	-0.862	-0.931	40.508	-0.024	-0.024	0.000	0.000	0.000
112	A	118	GLN	0	-0.042	-0.019	42.351	-0.002	-0.002	0.000	0.000	0.000
113	A	138	GLN	0	-0.058	-0.051	46.847	0.001	0.001	0.000	0.000	0.000
114	A	139	VAL	0	0.015	0.026	45.086	-0.001	-0.001	0.000	0.000	0.000
115	A	140	PHE	0	-0.035	-0.013	41.245	0.001	0.001	0.000	0.000	0.000
116	A	141	GLN	0	-0.019	-0.025	40.737	0.002	0.002	0.000	0.000	0.000
117	A	142	ALA	0	0.021	0.029	35.654	-0.001	-0.001	0.000	0.000	0.000
118	A	143	PHE	0	-0.014	-0.012	36.357	0.002	0.002	0.000	0.000	0.000
119	A	144	GLU	-1	-0.848	-0.905	31.601	-0.036	-0.036	0.000	0.000	0.000
120	A	145	SER	0	0.005	-0.015	30.558	0.006	0.006	0.000	0.000	0.000
121	A	146	VAL	0	-0.004	-0.013	24.458	-0.007	-0.007	0.000	0.000	0.000
122	A	147	ALA	0	0.017	0.039	23.806	0.007	0.007	0.000	0.000	0.000
123	A	148	LYS	1	0.839	0.906	23.636	-0.039	-0.039	0.000	0.000	0.000
124	A	149	SER	0	-0.058	-0.026	24.231	0.011	0.011	0.000	0.000	0.000
125	A	150	ALA	0	0.003	-0.005	21.924	-0.008	-0.008	0.000	0.000	0.000
126	A	151	GLY	0	0.003	0.008	23.992	0.001	0.001	0.000	0.000	0.000
127	A	152	SER	0	-0.028	-0.022	26.882	-0.007	-0.007	0.000	0.000	0.000
128	A	153	GLU	-1	-0.791	-0.914	29.670	0.025	0.025	0.000	0.000	0.000
129	A	154	TYR	0	-0.016	-0.011	32.329	-0.004	-0.004	0.000	0.000	0.000
130	A	155	LEU	0	0.021	0.014	32.443	0.002	0.002	0.000	0.000	0.000
131	A	156	ALA	0	0.016	0.006	36.674	-0.002	-0.002	0.000	0.000	0.000
132	A	157	THR	0	0.002	0.012	38.511	0.000	0.000	0.000	0.000	0.000
133	A	158	SER	0	0.030	0.015	40.937	0.000	0.000	0.000	0.000	0.000
134	A	159	PHE	0	0.002	-0.012	44.191	-0.002	-0.002	0.000	0.000	0.000
135	A	160	ALA	0	0.013	0.015	46.230	0.001	0.001	0.000	0.000	0.000
136	A	161	LEU	0	-0.013	-0.005	49.182	-0.002	-0.002	0.000	0.000	0.000
137	A	162	TYR	0	0.017	0.003	50.768	0.001	0.001	0.000	0.000	0.000
138	A	163	THR	0	0.030	0.016	53.704	-0.001	-0.001	0.000	0.000	0.000
139	A	164	ARG	1	0.900	0.953	55.443	0.019	0.019	0.000	0.000	0.000
140	A	165	SER	0	0.006	-0.007	58.009	0.000	0.000	0.000	0.000	0.000
141	A	166	GLN	0	0.011	-0.010	61.753	0.000	0.000	0.000	0.000	0.000
142	A	167	ASN	0	-0.028	-0.023	59.848	0.000	0.000	0.000	0.000	0.000
143	A	168	ARG	1	0.992	1.009	59.758	0.012	0.012	0.000	0.000	0.000
144	A	169	LYS	1	0.969	0.983	51.887	0.017	0.017	0.000	0.000	0.000
145	A	170	SER	0	0.029	0.036	57.662	0.001	0.001	0.000	0.000	0.000
146	A	171	LEU	0	-0.034	-0.012	54.023	-0.001	-0.001	0.000	0.000	0.000
147	A	172	PHE	0	-0.040	-0.008	54.753	0.000	0.000	0.000	0.000	0.000
148	A	173	GLY	0	0.042	-0.001	54.317	0.001	0.001	0.000	0.000	0.000
149	A	174	TYR	0	-0.047	-0.001	50.534	-0.001	-0.001	0.000	0.000	0.000
150	A	175	PHE	0	0.019	-0.003	48.362	0.001	0.001	0.000	0.000	0.000
151	A	176	PHE	0	-0.006	-0.006	43.689	0.000	0.000	0.000	0.000	0.000
152	A	177	TRP	0	0.015	-0.004	38.496	0.000	0.000	0.000	0.000	0.000
153	A	178	VAL	0	0.021	0.008	38.942	0.001	0.001	0.000	0.000	0.000
154	A	179	TRP	0	-0.033	-0.024	31.587	-0.002	-0.002	0.000	0.000	0.000
155	A	180	GLN	0	-0.040	-0.017	33.260	0.003	0.003	0.000	0.000	0.000
156	A	181	ALA	0	0.032	0.026	29.053	-0.005	-0.005	0.000	0.000	0.000
157	A	182	ALA	0	-0.002	-0.007	26.413	0.007	0.007	0.000	0.000	0.000
158	A	183	ALA	0	0.010	0.026	22.927	-0.010	-0.010	0.000	0.000	0.000
159	A	184	ALA	0	-0.047	-0.011	18.521	0.026	0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:SER)