FMO DATABASE

FMODB ID: N22LQ

Calculation Name: 4PCQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PCQ

Chain ID: A

ChEMBL ID:

UniProt ID: O33321

Base Structure: X-ray

Registration Date: 2023-09-27

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1192146.477985
FMO2-HF: Nuclear repulsion	1135169.916711
FMO2-HF: Total energy	-56976.561274
FMO2-MP2: Total energy	-57143.321869

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:31:GLU)

Summations of interaction energy for fragment #1(A:31:GLU)

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.
-32.447	-28.095	0.286	-2.031	-2.606	0.016

Interaction energy analysis for fragmet #1(A:31:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.977

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	33	ASP	-1	-0.774	-0.874	3.804	27.403	29.137	-0.026	-0.791	-0.917	0.002
4	A	34	GLU	-1	-0.888	-0.958	6.605	19.399	19.399	0.000	0.000	0.000	0.000
5	A	35	VAL	0	-0.006	0.003	9.871	-1.206	-1.206	0.000	0.000	0.000	0.000
6	A	36	ASP	-1	-0.726	-0.843	6.333	33.272	33.272	0.000	0.000	0.000	0.000
7	A	37	ARG	1	0.939	0.971	7.781	-27.596	-27.596	0.000	0.000	0.000	0.000
8	A	38	ARG	1	0.846	0.923	10.313	-19.299	-19.299	0.000	0.000	0.000	0.000
9	A	39	ILE	0	0.000	0.005	11.366	-1.103	-1.103	0.000	0.000	0.000	0.000
10	A	40	LEU	0	0.016	-0.002	7.483	-0.891	-0.891	0.000	0.000	0.000	0.000
11	A	41	SER	0	-0.036	-0.006	12.077	-1.198	-1.198	0.000	0.000	0.000	0.000
12	A	42	LEU	0	0.017	-0.007	14.959	-0.902	-0.902	0.000	0.000	0.000	0.000
13	A	43	LEU	0	-0.012	-0.002	13.891	-0.630	-0.630	0.000	0.000	0.000	0.000
14	A	44	HIS	0	-0.052	-0.015	15.407	0.080	0.080	0.000	0.000	0.000	0.000
15	A	45	GLY	0	-0.051	-0.019	17.050	-0.707	-0.707	0.000	0.000	0.000	0.000
16	A	46	ASP	-1	-0.863	-0.943	19.774	12.193	12.193	0.000	0.000	0.000	0.000
17	A	47	ALA	0	0.026	0.010	18.982	0.384	0.384	0.000	0.000	0.000	0.000
18	A	48	ARG	1	0.866	0.933	20.043	-11.962	-11.962	0.000	0.000	0.000	0.000
19	A	49	MET	0	-0.001	0.022	20.140	-0.247	-0.247	0.000	0.000	0.000	0.000
20	A	50	PRO	0	0.010	0.005	20.983	0.498	0.498	0.000	0.000	0.000	0.000
21	A	51	ASN	0	0.020	-0.016	17.407	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	52	ASN	0	0.007	0.004	20.732	0.043	0.043	0.000	0.000	0.000	0.000
23	A	53	ALA	0	0.065	0.030	23.008	0.021	0.021	0.000	0.000	0.000	0.000
24	A	54	LEU	0	0.027	0.044	15.610	0.105	0.105	0.000	0.000	0.000	0.000
25	A	55	ALA	0	-0.042	-0.045	18.443	0.474	0.474	0.000	0.000	0.000	0.000
26	A	56	ASP	-1	-0.919	-0.951	19.476	12.084	12.084	0.000	0.000	0.000	0.000
27	A	57	THR	0	-0.010	-0.022	20.401	-0.193	-0.193	0.000	0.000	0.000	0.000
28	A	58	VAL	0	-0.104	-0.048	14.935	0.299	0.299	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.019	0.019	18.133	0.300	0.300	0.000	0.000	0.000	0.000
30	A	60	ILE	0	-0.075	-0.039	14.803	0.338	0.338	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.057	0.029	18.823	-0.657	-0.657	0.000	0.000	0.000	0.000
32	A	62	PRO	0	0.102	0.034	18.712	0.948	0.948	0.000	0.000	0.000	0.000
33	A	63	SER	0	0.019	0.021	18.969	0.678	0.678	0.000	0.000	0.000	0.000
34	A	64	THR	0	-0.024	-0.030	15.472	0.796	0.796	0.000	0.000	0.000	0.000
35	A	65	CYS	0	-0.015	0.009	14.300	1.815	1.815	0.000	0.000	0.000	0.000
36	A	66	HIS	0	0.023	0.015	14.277	0.745	0.745	0.000	0.000	0.000	0.000
37	A	67	GLY	0	-0.013	-0.010	14.210	0.746	0.746	0.000	0.000	0.000	0.000
38	A	68	ARG	1	0.810	0.897	8.467	-24.692	-24.692	0.000	0.000	0.000	0.000
39	A	69	VAL	0	0.054	0.028	9.733	2.598	2.598	0.000	0.000	0.000	0.000
40	A	70	ARG	1	0.846	0.913	11.315	-20.295	-20.295	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.873	0.904	5.272	-37.249	-37.249	0.000	0.000	0.000	0.000
42	A	72	LEU	0	0.008	-0.001	5.844	4.016	4.016	0.000	0.000	0.000	0.000
43	A	73	VAL	0	-0.032	-0.016	7.767	1.661	1.661	0.000	0.000	0.000	0.000
44	A	74	ASP	-1	-0.866	-0.918	9.001	25.053	25.053	0.000	0.000	0.000	0.000
45	A	75	LEU	0	-0.056	-0.027	2.814	-6.261	-3.922	0.313	-1.208	-1.444	0.014
46	A	76	GLY	0	-0.040	-0.009	5.578	3.528	3.581	-0.001	0.001	-0.052	0.000
47	A	77	VAL	0	-0.040	-0.024	4.276	-2.001	-1.775	0.000	-0.033	-0.193	0.000
48	A	78	ILE	0	-0.019	0.004	6.941	-3.440	-3.440	0.000	0.000	0.000	0.000
49	A	79	ARG	1	0.918	0.953	8.555	-31.644	-31.644	0.000	0.000	0.000	0.000
50	A	80	GLY	0	0.025	0.010	12.585	-0.874	-0.874	0.000	0.000	0.000	0.000
51	A	81	PHE	0	-0.016	-0.003	14.492	0.405	0.405	0.000	0.000	0.000	0.000
52	A	82	TYR	0	0.004	-0.008	16.929	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	83	THR	0	-0.029	-0.015	21.243	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	84	ASP	-1	-0.899	-0.945	24.867	11.889	11.889	0.000	0.000	0.000	0.000
55	A	85	ILE	0	-0.053	-0.035	26.600	-0.401	-0.401	0.000	0.000	0.000	0.000
56	A	86	ASP	-1	-0.812	-0.925	29.759	8.885	8.885	0.000	0.000	0.000	0.000
57	A	87	PRO	0	-0.017	0.000	31.572	0.212	0.212	0.000	0.000	0.000	0.000
58	A	88	VAL	0	0.028	0.021	30.804	-0.063	-0.063	0.000	0.000	0.000	0.000
59	A	89	ALA	0	0.016	0.019	33.436	-0.194	-0.194	0.000	0.000	0.000	0.000
60	A	90	VAL	0	-0.090	-0.001	35.189	-0.317	-0.317	0.000	0.000	0.000	0.000
61	A	91	GLY	0	0.003	-0.026	35.905	0.146	0.146	0.000	0.000	0.000	0.000
62	A	92	LEU	0	-0.177	-0.102	32.529	-0.145	-0.145	0.000	0.000	0.000	0.000
63	A	93	PRO	0	0.043	0.023	35.438	0.173	0.173	0.000	0.000	0.000	0.000
64	A	94	LEU	0	-0.028	0.003	37.518	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	95	GLN	0	0.074	0.033	30.237	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	96	ALA	0	-0.024	-0.009	32.894	-0.241	-0.241	0.000	0.000	0.000	0.000
67	A	97	MET	0	0.026	0.023	27.002	0.449	0.449	0.000	0.000	0.000	0.000
68	A	98	ILE	0	-0.016	-0.025	30.976	-0.379	-0.379	0.000	0.000	0.000	0.000
69	A	99	SER	0	0.017	0.020	30.506	0.337	0.337	0.000	0.000	0.000	0.000
70	A	100	VAL	0	0.030	0.001	30.083	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	101	ASN	0	-0.018	-0.004	30.465	0.423	0.423	0.000	0.000	0.000	0.000
72	A	102	LEU	0	0.021	0.015	28.562	-0.240	-0.240	0.000	0.000	0.000	0.000
73	A	103	GLN	0	0.054	0.023	32.718	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	104	SER	0	0.006	-0.024	32.988	0.344	0.344	0.000	0.000	0.000	0.000
75	A	105	SER	0	-0.024	-0.003	32.637	0.275	0.275	0.000	0.000	0.000	0.000
76	A	106	ALA	0	-0.013	-0.016	32.163	0.170	0.170	0.000	0.000	0.000	0.000
77	A	107	ARG	1	0.958	0.983	28.139	-10.114	-10.114	0.000	0.000	0.000	0.000
78	A	108	GLY	0	0.010	0.012	26.905	0.493	0.493	0.000	0.000	0.000	0.000
79	A	109	LYS	1	0.919	0.961	26.345	-9.559	-9.559	0.000	0.000	0.000	0.000
80	A	110	ILE	0	0.051	0.038	23.174	0.200	0.200	0.000	0.000	0.000	0.000
81	A	111	ARG	1	0.905	0.936	18.662	-15.924	-15.924	0.000	0.000	0.000	0.000
82	A	112	SER	0	-0.007	-0.021	22.709	0.477	0.477	0.000	0.000	0.000	0.000
83	A	113	PHE	0	0.014	0.023	25.158	0.203	0.203	0.000	0.000	0.000	0.000
84	A	114	ILE	0	0.057	0.023	21.627	0.013	0.013	0.000	0.000	0.000	0.000
85	A	115	GLN	0	0.027	0.028	19.332	0.318	0.318	0.000	0.000	0.000	0.000
86	A	116	GLN	0	-0.006	-0.027	23.412	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	117	ILE	0	0.038	0.025	25.864	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	118	ARG	1	0.963	0.984	17.417	-16.609	-16.609	0.000	0.000	0.000	0.000
89	A	119	ARG	1	0.861	0.949	24.560	-11.779	-11.779	0.000	0.000	0.000	0.000
90	A	120	LYS	1	0.847	0.947	26.445	-10.907	-10.907	0.000	0.000	0.000	0.000
91	A	121	ARG	1	0.860	0.917	28.348	-8.922	-8.922	0.000	0.000	0.000	0.000
92	A	122	GLN	0	0.036	0.017	29.692	0.416	0.416	0.000	0.000	0.000	0.000
93	A	123	VAL	0	-0.038	0.001	25.343	0.013	0.013	0.000	0.000	0.000	0.000
94	A	124	MET	0	-0.019	0.008	25.378	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	125	ASP	-1	-0.888	-0.948	21.865	14.772	14.772	0.000	0.000	0.000	0.000
96	A	126	VAL	0	-0.051	-0.036	21.651	-0.555	-0.555	0.000	0.000	0.000	0.000
97	A	127	TYR	0	-0.010	0.005	21.086	0.791	0.791	0.000	0.000	0.000	0.000
98	A	128	PHE	0	0.013	-0.003	20.098	-0.516	-0.516	0.000	0.000	0.000	0.000
99	A	129	LEU	0	0.003	-0.004	21.540	0.515	0.515	0.000	0.000	0.000	0.000
100	A	130	ALA	0	-0.007	0.004	22.773	-0.050	-0.050	0.000	0.000	0.000	0.000
101	A	131	GLY	0	0.002	-0.015	24.622	-0.213	-0.213	0.000	0.000	0.000	0.000
102	A	132	ALA	0	-0.026	-0.013	28.322	0.023	0.023	0.000	0.000	0.000	0.000
103	A	133	ASP	-1	-0.913	-0.956	29.370	10.020	10.020	0.000	0.000	0.000	0.000
104	A	134	ASP	-1	-0.822	-0.901	27.166	11.525	11.525	0.000	0.000	0.000	0.000
105	A	135	PHE	0	-0.045	-0.039	24.879	0.743	0.743	0.000	0.000	0.000	0.000
106	A	136	ILE	0	0.017	0.016	25.847	-0.583	-0.583	0.000	0.000	0.000	0.000
107	A	137	LEU	0	-0.048	-0.019	25.933	0.573	0.573	0.000	0.000	0.000	0.000
108	A	138	HIS	0	0.013	0.009	25.770	-0.871	-0.871	0.000	0.000	0.000	0.000
109	A	139	VAL	0	-0.028	-0.010	27.626	0.274	0.274	0.000	0.000	0.000	0.000
110	A	140	ALA	0	0.069	0.025	30.395	-0.189	-0.189	0.000	0.000	0.000	0.000
111	A	141	ALA	0	-0.055	-0.037	32.544	0.015	0.015	0.000	0.000	0.000	0.000
112	A	142	ARG	1	0.950	0.977	35.956	-8.124	-8.124	0.000	0.000	0.000	0.000
113	A	143	ASP	-1	-0.812	-0.910	38.972	7.471	7.471	0.000	0.000	0.000	0.000
114	A	144	THR	0	0.024	-0.008	40.446	0.210	0.210	0.000	0.000	0.000	0.000
115	A	145	GLU	-1	-0.875	-0.934	41.997	7.138	7.138	0.000	0.000	0.000	0.000
116	A	146	ASP	-1	-0.791	-0.846	37.288	8.773	8.773	0.000	0.000	0.000	0.000
117	A	147	LEU	0	0.009	0.010	35.913	0.188	0.188	0.000	0.000	0.000	0.000
118	A	148	ARG	1	0.939	0.967	37.999	-6.941	-6.941	0.000	0.000	0.000	0.000
119	A	149	SER	0	-0.026	-0.054	39.399	-0.047	-0.047	0.000	0.000	0.000	0.000
120	A	150	PHE	0	-0.031	-0.009	30.595	0.135	0.135	0.000	0.000	0.000	0.000
121	A	151	VAL	0	0.016	-0.006	35.883	0.150	0.150	0.000	0.000	0.000	0.000
122	A	152	VAL	0	-0.032	-0.014	37.175	0.027	0.027	0.000	0.000	0.000	0.000
123	A	153	GLU	-1	-0.914	-0.972	37.901	7.966	7.966	0.000	0.000	0.000	0.000
124	A	154	ASN	0	-0.119	-0.065	32.765	0.267	0.267	0.000	0.000	0.000	0.000
125	A	155	LEU	0	-0.062	-0.016	31.785	0.305	0.305	0.000	0.000	0.000	0.000
126	A	156	ASN	0	0.030	0.004	35.386	0.036	0.036	0.000	0.000	0.000	0.000
127	A	157	ALA	0	-0.067	-0.008	38.351	-0.202	-0.202	0.000	0.000	0.000	0.000
128	A	158	ASP	-1	-0.847	-0.911	33.663	9.652	9.652	0.000	0.000	0.000	0.000
129	A	159	ALA	0	-0.111	-0.064	35.442	-0.168	-0.168	0.000	0.000	0.000	0.000
130	A	160	ASP	-1	-0.980	-1.007	33.460	9.635	9.635	0.000	0.000	0.000	0.000
131	A	161	VAL	0	-0.064	-0.028	35.173	-0.255	-0.255	0.000	0.000	0.000	0.000
132	A	162	ALA	0	0.018	0.000	35.930	-0.300	-0.300	0.000	0.000	0.000	0.000
133	A	163	GLY	0	0.051	0.026	35.142	0.364	0.364	0.000	0.000	0.000	0.000
134	A	164	THR	0	-0.035	-0.005	35.047	-0.429	-0.429	0.000	0.000	0.000	0.000
135	A	165	GLN	0	-0.038	-0.014	34.950	0.349	0.349	0.000	0.000	0.000	0.000
136	A	166	THR	0	-0.040	-0.011	34.290	-0.229	-0.229	0.000	0.000	0.000	0.000
137	A	167	SER	0	0.021	-0.007	35.374	0.249	0.249	0.000	0.000	0.000	0.000
138	A	168	LEU	0	-0.005	0.000	30.329	0.036	0.036	0.000	0.000	0.000	0.000
139	A	169	ILE	0	-0.030	-0.014	34.890	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	170	PHE	0	-0.013	-0.023	32.195	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	171	GLU	-1	-0.936	-0.949	26.081	12.106	12.106	0.000	0.000	0.000	0.000
142	A	172	HIS	0	-0.017	-0.011	28.771	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	173	LEU	0	0.115	0.062	21.850	0.437	0.437	0.000	0.000	0.000	0.000
144	A	174	ARG	1	0.907	0.956	22.582	-12.670	-12.670	0.000	0.000	0.000	0.000
145	A	175	GLY	0	0.025	0.011	22.987	0.444	0.444	0.000	0.000	0.000	0.000
146	A	176	ALA	0	-0.064	-0.041	21.530	-0.463	-0.463	0.000	0.000	0.000	0.000
147	A	177	ALA	0	0.025	0.015	20.474	0.557	0.557	0.000	0.000	0.000	0.000
148	A	178	PRO	0	-0.013	0.005	15.164	0.037	0.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:GLU)