FMO DATABASE

FMODB ID: LNGG9

Calculation Name: 1G5Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G5Z

Chain ID: A

ChEMBL ID:

UniProt ID: O31117

Base Structure: X-ray

Registration Date: 2023-09-23

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1429511.396142
FMO2-HF: Nuclear repulsion	1368521.410194
FMO2-HF: Total energy	-60989.985948
FMO2-MP2: Total energy	-61171.805107

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:40:PRO)

Summations of interaction energy for fragment #1(A:40:PRO)

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.
-9.884	-6.866	19.47	-10.068	-12.419	-0.015

Interaction energy analysis for fragmet #1(A:40:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : -0.008

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	42	LEU	0	0.025	0.033	2.997	-3.035	-0.577	0.049	-1.059	-1.448	0.002
4	A	43	THR	0	0.031	-0.002	2.617	-2.787	-0.164	0.177	-1.068	-1.732	-0.007
5	A	44	GLU	-1	-0.933	-0.958	4.199	-0.531	-0.134	0.001	-0.059	-0.339	0.000
6	A	45	ILE	0	-0.053	-0.031	2.403	-0.169	0.351	0.549	-0.258	-0.811	0.000
7	A	46	SER	0	0.053	0.021	6.455	0.479	0.479	0.000	0.000	0.000	0.000
8	A	47	LYS	1	0.994	1.013	9.362	0.694	0.694	0.000	0.000	0.000	0.000
9	A	48	LYS	1	0.961	0.980	8.460	1.013	1.013	0.000	0.000	0.000	0.000
10	A	49	ILE	0	-0.021	-0.014	7.839	0.160	0.160	0.000	0.000	0.000	0.000
11	A	50	THR	0	-0.030	-0.034	11.641	0.110	0.110	0.000	0.000	0.000	0.000
12	A	51	GLU	-1	-0.959	-0.980	14.219	-0.350	-0.350	0.000	0.000	0.000	0.000
13	A	52	SER	0	-0.008	0.001	13.342	0.077	0.077	0.000	0.000	0.000	0.000
14	A	53	ASN	0	0.028	0.014	15.853	0.042	0.042	0.000	0.000	0.000	0.000
15	A	54	ALA	0	-0.007	-0.007	17.399	0.049	0.049	0.000	0.000	0.000	0.000
16	A	55	VAL	0	0.002	0.012	19.370	0.042	0.042	0.000	0.000	0.000	0.000
17	A	56	VAL	0	0.020	0.009	18.428	0.034	0.034	0.000	0.000	0.000	0.000
18	A	57	LEU	0	-0.059	-0.034	21.269	0.028	0.028	0.000	0.000	0.000	0.000
19	A	58	ALA	0	0.025	0.019	23.373	0.024	0.024	0.000	0.000	0.000	0.000
20	A	59	VAL	0	0.022	-0.001	24.581	0.022	0.022	0.000	0.000	0.000	0.000
21	A	60	LYS	1	0.969	1.001	25.306	0.257	0.257	0.000	0.000	0.000	0.000
22	A	61	GLU	-1	-0.933	-0.956	27.115	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	62	VAL	0	0.010	-0.005	29.475	0.015	0.015	0.000	0.000	0.000	0.000
24	A	63	GLU	-1	-0.884	-0.960	27.312	-0.206	-0.206	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.068	-0.039	30.419	0.010	0.010	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.019	0.014	32.819	0.010	0.010	0.000	0.000	0.000	0.000
27	A	66	LEU	0	0.017	0.038	33.961	0.011	0.011	0.000	0.000	0.000	0.000
28	A	67	ALA	0	-0.020	-0.016	34.621	0.008	0.008	0.000	0.000	0.000	0.000
29	A	68	SER	0	-0.044	-0.031	36.573	0.007	0.007	0.000	0.000	0.000	0.000
30	A	69	ILE	0	0.036	0.015	38.930	0.007	0.007	0.000	0.000	0.000	0.000
31	A	70	ASP	-1	-0.917	-0.976	39.353	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	71	GLU	-1	-0.815	-0.897	40.331	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	72	LEU	0	-0.055	-0.031	42.157	0.006	0.006	0.000	0.000	0.000	0.000
34	A	73	ALA	0	-0.014	-0.016	44.321	0.005	0.005	0.000	0.000	0.000	0.000
35	A	74	THR	0	-0.072	-0.046	43.185	0.005	0.005	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.819	0.908	43.253	0.101	0.101	0.000	0.000	0.000	0.000
37	A	76	ALA	0	-0.009	-0.008	47.147	0.003	0.003	0.000	0.000	0.000	0.000
38	A	77	ILE	0	-0.012	0.001	48.752	0.003	0.003	0.000	0.000	0.000	0.000
39	A	78	GLY	0	0.009	-0.001	51.254	0.001	0.001	0.000	0.000	0.000	0.000
40	A	79	LYS	1	0.818	0.913	51.465	0.069	0.069	0.000	0.000	0.000	0.000
41	A	80	LYS	1	0.929	0.967	54.284	0.055	0.055	0.000	0.000	0.000	0.000
42	A	81	ILE	0	0.011	-0.001	51.257	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	82	GLY	0	0.026	0.003	54.300	0.003	0.003	0.000	0.000	0.000	0.000
44	A	83	ASN	0	-0.031	-0.027	55.129	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	84	ASN	0	-0.006	0.003	55.144	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.023	0.017	51.845	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	86	LEU	0	-0.044	0.001	48.607	0.002	0.002	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.921	-0.964	52.614	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	88	ALA	0	0.006	0.000	55.722	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	89	ASN	0	-0.017	-0.014	57.400	0.004	0.004	0.000	0.000	0.000	0.000
51	A	90	GLN	0	0.009	0.014	57.486	0.000	0.000	0.000	0.000	0.000	0.000
52	A	91	SER	0	-0.049	-0.032	58.433	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	LYS	1	0.943	0.980	57.652	0.052	0.052	0.000	0.000	0.000	0.000
54	A	93	ASN	0	-0.022	-0.008	52.913	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	94	THR	0	0.062	0.022	53.166	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	95	SER	0	0.030	0.012	52.886	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	96	LEU	0	-0.013	0.010	47.927	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	97	LEU	0	0.029	0.000	48.516	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	98	SER	0	-0.017	-0.005	48.391	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	99	GLY	0	0.004	0.011	46.519	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	100	ALA	0	0.004	0.003	43.982	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	101	TYR	0	0.029	0.015	43.472	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	102	ALA	0	0.027	0.060	43.889	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	103	ILE	0	-0.017	-0.010	38.744	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	104	SER	0	-0.080	-0.079	39.214	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	105	ASP	-1	-0.821	-0.922	39.725	-0.091	-0.091	0.000	0.000	0.000	0.000
67	A	106	LEU	0	-0.013	-0.006	36.334	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	107	ILE	0	-0.011	-0.014	35.079	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	108	ALA	0	-0.012	-0.006	34.978	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	109	GLU	-1	-0.971	-0.981	35.708	-0.117	-0.117	0.000	0.000	0.000	0.000
71	A	110	LYS	1	0.896	0.952	31.443	0.156	0.156	0.000	0.000	0.000	0.000
72	A	111	LEU	0	0.031	0.011	30.493	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	112	ASN	0	-0.071	-0.024	31.442	0.001	0.001	0.000	0.000	0.000	0.000
74	A	113	VAL	0	-0.067	-0.037	29.564	0.004	0.004	0.000	0.000	0.000	0.000
75	A	114	LEU	0	0.007	0.018	24.785	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	115	LYS	1	0.850	0.917	26.027	0.160	0.160	0.000	0.000	0.000	0.000
77	A	116	ASN	0	0.062	0.012	19.321	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	117	GLU	-1	-0.867	-0.932	21.839	-0.135	-0.135	0.000	0.000	0.000	0.000
79	A	118	GLU	-1	-0.983	-0.982	17.416	-0.321	-0.321	0.000	0.000	0.000	0.000
80	A	119	LEU	0	0.005	-0.010	21.275	0.011	0.011	0.000	0.000	0.000	0.000
81	A	120	LYS	1	0.894	0.955	23.840	0.126	0.126	0.000	0.000	0.000	0.000
82	A	121	GLU	-1	-0.892	-0.941	26.953	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	122	LYS	1	0.961	0.970	24.153	0.180	0.180	0.000	0.000	0.000	0.000
84	A	123	ILE	0	-0.012	0.007	25.349	0.002	0.002	0.000	0.000	0.000	0.000
85	A	124	ASP	-1	-0.868	-0.931	29.167	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	125	THR	0	-0.019	-0.005	31.761	0.006	0.006	0.000	0.000	0.000	0.000
87	A	126	ALA	0	0.058	0.031	31.345	0.006	0.006	0.000	0.000	0.000	0.000
88	A	127	LYS	1	0.946	0.974	31.652	0.131	0.131	0.000	0.000	0.000	0.000
89	A	128	GLN	0	-0.021	-0.011	34.855	0.004	0.004	0.000	0.000	0.000	0.000
90	A	129	CYS	0	-0.027	-0.014	36.369	0.005	0.005	0.000	0.000	0.000	0.000
91	A	130	SER	0	0.001	-0.004	36.367	0.006	0.006	0.000	0.000	0.000	0.000
92	A	131	THR	0	-0.015	-0.007	38.363	0.004	0.004	0.000	0.000	0.000	0.000
93	A	132	GLU	-1	-0.952	-0.983	41.068	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	133	PHE	0	-0.003	-0.006	40.916	0.003	0.003	0.000	0.000	0.000	0.000
95	A	134	THR	0	0.046	0.023	41.572	0.003	0.003	0.000	0.000	0.000	0.000
96	A	135	ASN	0	-0.032	-0.039	44.212	0.004	0.004	0.000	0.000	0.000	0.000
97	A	136	LYS	1	0.853	0.955	46.237	0.065	0.065	0.000	0.000	0.000	0.000
98	A	137	LEU	0	0.025	0.014	45.278	0.003	0.003	0.000	0.000	0.000	0.000
99	A	138	LYS	1	0.948	0.992	46.929	0.073	0.073	0.000	0.000	0.000	0.000
100	A	139	SER	0	-0.064	-0.039	50.452	0.003	0.003	0.000	0.000	0.000	0.000
101	A	140	GLU	-1	-0.860	-0.938	52.072	-0.052	-0.052	0.000	0.000	0.000	0.000
102	A	141	HIS	0	0.021	0.001	53.731	0.000	0.000	0.000	0.000	0.000	0.000
103	A	142	ALA	0	-0.033	-0.008	54.772	0.000	0.000	0.000	0.000	0.000	0.000
104	A	143	VAL	0	-0.029	-0.019	56.419	0.001	0.001	0.000	0.000	0.000	0.000
105	A	144	LEU	0	-0.051	-0.035	50.649	0.000	0.000	0.000	0.000	0.000	0.000
106	A	145	GLY	0	0.030	0.021	54.274	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	146	LEU	0	-0.051	-0.011	56.078	0.001	0.001	0.000	0.000	0.000	0.000
108	A	147	ASP	-1	-0.819	-0.925	58.611	-0.052	-0.052	0.000	0.000	0.000	0.000
109	A	148	ASN	0	-0.103	-0.042	59.319	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	149	LEU	0	0.014	0.032	53.530	0.001	0.001	0.000	0.000	0.000	0.000
111	A	150	THR	0	0.051	-0.001	57.449	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	151	ASP	-1	-0.772	-0.895	54.654	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	152	ASP	-1	-0.829	-0.887	53.754	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	153	ASN	0	0.045	0.009	53.859	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	154	ALA	0	0.010	0.018	51.350	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	155	GLN	0	0.012	-0.012	49.512	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.793	0.893	49.052	0.051	0.051	0.000	0.000	0.000	0.000
118	A	157	ALA	0	-0.025	-0.016	48.806	0.000	0.000	0.000	0.000	0.000	0.000
119	A	158	ILE	0	-0.006	-0.016	44.885	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	159	LEU	0	-0.004	0.013	44.450	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	160	LYS	1	0.933	0.975	37.834	0.117	0.117	0.000	0.000	0.000	0.000
122	A	161	LYS	1	0.935	0.956	40.832	0.095	0.095	0.000	0.000	0.000	0.000
123	A	162	HIS	0	0.003	0.018	45.528	0.001	0.001	0.000	0.000	0.000	0.000
124	A	163	ALA	0	-0.002	-0.009	48.962	0.000	0.000	0.000	0.000	0.000	0.000
125	A	164	ASN	0	-0.039	0.000	51.431	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	LYS	1	0.923	0.923	45.653	0.068	0.068	0.000	0.000	0.000	0.000
127	A	166	ASP	-1	-0.841	-0.920	48.811	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.878	0.940	50.138	0.056	0.056	0.000	0.000	0.000	0.000
129	A	168	GLY	0	0.093	0.058	46.666	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	169	ALA	0	0.021	0.043	44.888	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	170	ALA	0	-0.001	0.005	43.691	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	171	GLU	-1	-0.861	-0.941	42.651	-0.075	-0.075	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.024	-0.001	40.108	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.915	-0.984	38.729	-0.108	-0.108	0.000	0.000	0.000	0.000
135	A	174	LYS	1	0.974	0.984	38.019	0.071	0.071	0.000	0.000	0.000	0.000
136	A	175	LEU	0	0.018	0.019	35.251	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	176	PHE	0	-0.024	-0.027	34.284	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	177	LYS	1	0.843	0.922	33.454	0.112	0.112	0.000	0.000	0.000	0.000
139	A	178	ALA	0	-0.009	0.010	32.072	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	179	VAL	0	0.058	0.016	29.664	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	180	GLU	-1	-0.880	-0.929	28.711	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	181	ASN	0	-0.042	-0.043	27.648	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	182	LEU	0	-0.011	0.000	24.967	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	183	SER	0	0.017	0.022	24.416	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.887	0.943	22.960	0.156	0.156	0.000	0.000	0.000	0.000
146	A	185	ALA	0	0.009	0.008	21.638	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	186	ALA	0	0.059	0.046	19.738	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	187	GLN	0	-0.065	-0.053	18.346	-0.062	-0.062	0.000	0.000	0.000	0.000
149	A	188	ASP	-1	-0.952	-0.984	17.593	-0.383	-0.383	0.000	0.000	0.000	0.000
150	A	189	THR	0	0.069	0.036	15.121	-0.058	-0.058	0.000	0.000	0.000	0.000
151	A	190	LEU	0	-0.016	-0.006	13.669	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	191	LYS	1	0.856	0.912	12.609	0.463	0.463	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.045	0.036	11.138	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	193	ALA	0	0.063	0.030	8.622	-0.165	-0.165	0.000	0.000	0.000	0.000
155	A	194	VAL	0	-0.051	-0.028	7.812	-0.300	-0.300	0.000	0.000	0.000	0.000
156	A	195	LYS	1	0.946	0.955	8.397	0.358	0.358	0.000	0.000	0.000	0.000
157	A	196	GLU	-1	-0.978	-0.968	5.811	-1.244	-1.244	0.000	0.000	0.000	0.000
158	A	197	LEU	0	0.012	0.004	4.028	-1.049	-0.702	0.001	-0.050	-0.297	0.000
159	A	198	THR	0	-0.073	-0.039	3.505	-1.668	-0.990	0.015	-0.288	-0.405	-0.002
160	A	199	SER	0	-0.024	-0.011	4.284	0.719	0.768	-0.001	-0.008	-0.040	0.000
161	A	200	PRO	0	-0.016	-0.004	3.529	-1.373	-0.544	0.034	-0.247	-0.616	-0.001
162	A	201	ILE	0	0.033	0.036	1.896	0.368	-4.704	18.626	-7.006	-6.548	-0.007
163	A	202	VAL	0	-0.035	-0.014	3.664	-0.711	-0.522	0.019	-0.025	-0.183	0.000
164	A	203	ALA	0	0.019	0.021	6.635	-0.333	-0.333	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:PRO)