FMO DATABASE

FMODB ID: VQZQ1

Calculation Name: 4G3K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G3K

Chain ID: A

ChEMBL ID:

UniProt ID: O66591

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	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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1477339.821069
FMO2-HF: Nuclear repulsion	1417879.618961
FMO2-HF: Total energy	-59460.202108
FMO2-MP2: Total energy	-59637.172357

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
-189.828	-182.521	15.743	-11.437	-11.611	0.134

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.769 / q_NPA : -0.899

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	4	LYS	1	0.887	0.937	1.825	-91.899	-88.574	14.114	-9.307	-8.131	0.098
4	A	5	VAL	0	0.059	0.043	2.464	-26.636	-22.896	1.628	-2.045	-3.322	0.036
5	A	6	GLH	0	-0.040	-0.052	4.354	-11.749	-11.507	0.001	-0.085	-0.158	0.000
6	A	7	ILE	0	-0.008	0.002	6.131	-6.543	-6.543	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.872	-0.936	6.930	39.868	39.868	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.009	-0.014	8.173	-4.833	-4.833	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.005	-0.009	10.361	-3.017	-3.017	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.001	0.013	11.757	-2.713	-2.713	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.820	-0.903	12.764	18.605	18.605	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.040	-0.026	14.608	-1.676	-1.676	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.043	-0.034	15.834	-1.421	-1.421	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.837	0.931	16.168	-19.992	-19.992	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.012	0.002	18.279	-0.796	-0.796	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.014	-0.005	19.849	-0.786	-0.786	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.066	-0.041	21.461	-0.682	-0.682	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.072	-0.038	24.049	-0.498	-0.498	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.038	-0.025	25.705	-0.671	-0.671	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.037	0.012	27.185	0.228	0.228	0.000	0.000	0.000	0.000
21	A	22	ASN	0	-0.038	-0.018	29.375	0.122	0.122	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.070	0.036	24.884	0.464	0.464	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.867	-0.927	26.552	10.718	10.718	0.000	0.000	0.000	0.000
24	A	25	THR	0	0.007	0.007	28.029	0.033	0.033	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.052	-0.030	22.933	0.504	0.504	0.000	0.000	0.000	0.000
26	A	27	VAL	0	0.004	-0.015	21.746	0.693	0.693	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.014	0.013	21.342	0.747	0.747	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.011	-0.007	20.487	0.682	0.682	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.042	0.024	17.010	0.991	0.991	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.014	-0.026	16.649	1.119	1.119	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.929	0.969	16.950	-14.860	-14.860	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.006	0.009	13.869	0.589	0.589	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.021	0.008	12.118	1.533	1.533	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.888	0.955	12.049	-14.664	-14.664	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.911	0.946	13.049	-16.743	-16.743	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.000	0.020	8.997	0.323	0.323	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.010	0.005	5.967	4.056	4.056	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.024	0.027	8.283	0.319	0.319	0.000	0.000	0.000	0.000
39	A	40	PHE	0	-0.051	-0.027	10.359	-1.249	-1.249	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.837	-0.932	13.025	15.036	15.036	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.744	0.861	16.737	-14.291	-14.291	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.011	0.014	15.042	-0.257	-0.257	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.010	-0.045	19.344	-0.341	-0.341	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.010	0.012	21.910	0.362	0.362	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.017	-0.009	23.840	-0.431	-0.431	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.008	0.011	26.134	0.160	0.160	0.000	0.000	0.000	0.000
47	A	48	TYR	0	0.000	-0.012	29.199	-0.252	-0.252	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.751	-0.835	32.671	8.048	8.048	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.078	-0.042	34.980	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	51	SER	0	-0.046	-0.028	36.817	-0.107	-0.107	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.040	-0.057	39.786	-0.093	-0.093	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.799	-0.874	35.888	8.406	8.406	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.008	0.007	36.776	0.130	0.130	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.034	-0.031	31.601	0.192	0.192	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.018	0.000	32.676	-0.155	-0.155	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.009	0.007	27.802	0.059	0.059	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.832	0.876	26.364	-10.650	-10.650	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.010	0.029	24.890	-0.122	-0.122	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.029	0.008	23.873	0.169	0.169	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.026	-0.003	19.353	0.045	0.045	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.027	0.007	21.346	-0.309	-0.309	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.025	-0.026	21.663	0.525	0.525	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.956	0.974	23.289	-10.976	-10.976	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.049	0.028	22.733	0.403	0.403	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.036	-0.018	26.567	-0.276	-0.276	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.983	0.980	29.703	-8.272	-8.272	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.892	-0.938	32.649	8.463	8.463	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.025	0.004	30.204	-0.093	-0.093	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.019	-0.005	28.572	0.407	0.407	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.841	0.919	19.597	-13.506	-13.506	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.981	0.970	25.311	-10.610	-10.610	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.059	0.023	23.398	-0.233	-0.233	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.788	-0.859	24.307	11.190	11.190	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.015	0.001	26.133	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.023	-0.001	26.128	-0.222	-0.222	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.014	-0.004	24.155	-0.072	-0.072	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.043	0.020	27.437	0.155	0.155	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.842	0.907	29.699	-8.623	-8.623	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.062	0.034	27.218	-0.114	-0.114	0.000	0.000	0.000	0.000
80	A	81	TRP	0	0.073	0.025	25.230	0.052	0.052	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.811	0.890	26.633	-8.626	-8.626	0.000	0.000	0.000	0.000
82	A	83	HIS	0	0.030	0.024	28.375	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.027	-0.009	26.109	0.039	0.039	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.011	-0.013	23.416	0.385	0.385	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.013	-0.015	18.685	-0.159	-0.159	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.007	0.011	20.840	-0.260	-0.260	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.014	-0.008	16.246	0.523	0.523	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.003	0.008	19.413	-0.481	-0.481	0.000	0.000	0.000	0.000
89	A	90	PRO	0	0.017	-0.013	17.164	0.281	0.281	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.835	-0.892	17.780	13.102	13.102	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.016	0.002	20.489	-0.453	-0.453	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.040	-0.042	22.740	-0.423	-0.423	0.000	0.000	0.000	0.000
93	A	94	GLN	0	-0.027	0.005	24.990	-0.450	-0.450	0.000	0.000	0.000	0.000
94	A	110	LYS	1	0.835	0.901	14.590	-17.745	-17.745	0.000	0.000	0.000	0.000
95	A	111	LYS	1	0.876	0.931	16.385	-14.146	-14.146	0.000	0.000	0.000	0.000
96	A	112	ILE	0	-0.002	-0.014	16.164	0.718	0.718	0.000	0.000	0.000	0.000
97	A	113	ALA	0	0.008	0.018	14.701	-0.652	-0.652	0.000	0.000	0.000	0.000
98	A	114	PHE	0	0.002	-0.005	16.806	0.220	0.220	0.000	0.000	0.000	0.000
99	A	115	ILE	0	-0.003	-0.003	12.902	-0.123	-0.123	0.000	0.000	0.000	0.000
100	A	116	ALA	0	0.029	0.011	17.446	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	117	VAL	0	-0.001	0.000	16.662	-0.254	-0.254	0.000	0.000	0.000	0.000
102	A	118	PRO	0	-0.015	0.000	19.944	-0.276	-0.276	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.012	0.001	22.186	0.370	0.370	0.000	0.000	0.000	0.000
104	A	120	LYS	1	0.890	0.936	23.314	-12.650	-12.650	0.000	0.000	0.000	0.000
105	A	121	SER	0	0.040	0.030	26.208	0.366	0.366	0.000	0.000	0.000	0.000
106	A	122	GLY	0	0.003	-0.001	28.822	-0.264	-0.264	0.000	0.000	0.000	0.000
107	A	123	GLY	0	-0.016	0.003	30.546	-0.305	-0.305	0.000	0.000	0.000	0.000
108	A	124	LYS	1	0.961	0.976	30.514	-8.082	-8.082	0.000	0.000	0.000	0.000
109	A	125	VAL	0	0.034	0.016	26.688	0.259	0.259	0.000	0.000	0.000	0.000
110	A	126	ILE	0	-0.029	-0.017	28.368	-0.334	-0.334	0.000	0.000	0.000	0.000
111	A	127	GLY	0	0.049	0.016	27.232	-0.182	-0.182	0.000	0.000	0.000	0.000
112	A	128	VAL	0	-0.069	-0.007	22.978	0.169	0.169	0.000	0.000	0.000	0.000
113	A	129	LEU	0	0.019	0.010	17.525	-0.118	-0.118	0.000	0.000	0.000	0.000
114	A	130	SER	0	0.004	0.002	19.384	0.148	0.148	0.000	0.000	0.000	0.000
115	A	131	ALA	0	-0.031	-0.024	15.349	0.131	0.131	0.000	0.000	0.000	0.000
116	A	132	ASP	-1	-0.791	-0.863	16.803	13.417	13.417	0.000	0.000	0.000	0.000
117	A	133	LYS	1	0.898	0.953	8.579	-24.118	-24.118	0.000	0.000	0.000	0.000
118	A	134	GLU	-1	-0.787	-0.865	13.473	17.276	17.276	0.000	0.000	0.000	0.000
119	A	135	ILE	0	-0.026	-0.010	10.814	1.456	1.456	0.000	0.000	0.000	0.000
120	A	136	ASN	0	-0.042	-0.051	9.068	-1.410	-1.410	0.000	0.000	0.000	0.000
121	A	137	GLU	-1	-0.870	-0.939	11.392	17.746	17.746	0.000	0.000	0.000	0.000
122	A	138	LYS	1	0.904	0.964	8.146	-23.779	-23.779	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.805	-0.868	6.423	33.267	33.267	0.000	0.000	0.000	0.000
124	A	140	SER	0	0.020	0.015	6.852	-2.143	-2.143	0.000	0.000	0.000	0.000
125	A	141	LEU	0	0.025	-0.008	8.381	0.746	0.746	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.829	-0.911	11.053	19.306	19.306	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.772	-0.844	5.468	28.662	28.662	0.000	0.000	0.000	0.000
128	A	144	TYR	0	-0.057	-0.056	6.400	-0.146	-0.146	0.000	0.000	0.000	0.000
129	A	145	THR	0	-0.004	-0.008	9.260	-1.095	-1.095	0.000	0.000	0.000	0.000
130	A	146	ARG	1	0.813	0.884	9.472	-24.069	-24.069	0.000	0.000	0.000	0.000
131	A	147	PHE	0	0.034	0.017	8.894	-0.880	-0.880	0.000	0.000	0.000	0.000
132	A	148	LEU	0	0.013	-0.004	11.044	-0.758	-0.758	0.000	0.000	0.000	0.000
133	A	149	SER	0	0.005	-0.005	13.822	-1.476	-1.476	0.000	0.000	0.000	0.000
134	A	150	MET	0	-0.006	0.011	11.926	-0.664	-0.664	0.000	0.000	0.000	0.000
135	A	151	ILE	0	0.004	0.001	13.147	-0.836	-0.836	0.000	0.000	0.000	0.000
136	A	152	ALA	0	0.021	0.013	16.496	-0.900	-0.900	0.000	0.000	0.000	0.000
137	A	153	THR	0	-0.044	-0.029	18.896	-0.942	-0.942	0.000	0.000	0.000	0.000
138	A	154	LEU	0	-0.023	-0.010	17.005	-0.681	-0.681	0.000	0.000	0.000	0.000
139	A	155	ILE	0	0.026	0.011	19.669	-0.616	-0.616	0.000	0.000	0.000	0.000
140	A	156	ALA	0	0.014	0.013	22.456	-0.648	-0.648	0.000	0.000	0.000	0.000
141	A	157	ASN	0	0.002	0.004	23.568	-0.903	-0.903	0.000	0.000	0.000	0.000
142	A	158	SER	0	0.057	0.030	24.951	-0.313	-0.313	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.045	0.024	26.594	-0.506	-0.506	0.000	0.000	0.000	0.000
144	A	160	SER	0	-0.065	-0.050	28.503	-0.531	-0.531	0.000	0.000	0.000	0.000
145	A	161	LEU	0	-0.028	-0.022	29.067	-0.412	-0.412	0.000	0.000	0.000	0.000
146	A	162	GLU	-1	-0.760	-0.878	30.679	9.577	9.577	0.000	0.000	0.000	0.000
147	A	163	ARG	1	0.805	0.888	32.260	-9.780	-9.780	0.000	0.000	0.000	0.000
148	A	164	LYS	1	0.928	0.963	32.662	-9.663	-9.663	0.000	0.000	0.000	0.000
149	A	165	VAL	0	0.064	0.038	34.244	-0.230	-0.230	0.000	0.000	0.000	0.000
150	A	166	GLN	0	-0.022	-0.002	36.625	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	167	ALA	0	-0.055	-0.032	38.510	-0.254	-0.254	0.000	0.000	0.000	0.000
152	A	168	GLU	-1	-0.931	-0.972	39.260	8.120	8.120	0.000	0.000	0.000	0.000
153	A	169	ARG	1	0.919	0.973	39.472	-8.033	-8.033	0.000	0.000	0.000	0.000
154	A	170	LYS	1	0.901	0.956	42.603	-7.409	-7.409	0.000	0.000	0.000	0.000
155	A	171	SER	0	0.015	0.029	45.019	-0.175	-0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)