FMO DATABASE

FMODB ID: N99KQ

Calculation Name: 4ZWS-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZWS

Chain ID: D

ChEMBL ID:

UniProt ID: P04537

Base Structure: X-ray

Registration Date: 2023-06-21

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	96
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-656760.762127
FMO2-HF: Nuclear repulsion	617712.983735
FMO2-HF: Total energy	-39047.778392
FMO2-MP2: Total energy	-39161.040695

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(D:2:ARG)

Summations of interaction energy for fragment #1(D:2:ARG)

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.
-167.898	-169.739	50.576	-23.143	-25.592	-0.252

Interaction energy analysis for fragmet #1(D:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.862

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	D	4	GLU	-1	-0.778	-0.885	1.778	-116.901	-121.796	29.707	-12.019	-12.793	-0.124
4	D	5	ASP	-1	-0.829	-0.896	1.750	-110.264	-110.098	19.892	-9.723	-10.336	-0.121
5	D	6	LEU	0	-0.062	-0.033	3.590	10.287	11.018	0.004	-0.179	-0.555	0.000
6	D	7	GLN	0	0.015	0.000	5.848	2.160	2.160	0.000	0.000	0.000	0.000
7	D	8	GLU	-1	-0.774	-0.866	6.594	-27.930	-27.930	0.000	0.000	0.000	0.000
8	D	9	GLU	-1	-0.788	-0.879	8.035	-22.519	-22.519	0.000	0.000	0.000	0.000
9	D	10	LEU	0	0.009	0.003	9.885	2.989	2.989	0.000	0.000	0.000	0.000
10	D	11	LYS	1	0.794	0.889	10.031	30.911	30.911	0.000	0.000	0.000	0.000
11	D	12	LYS	1	0.843	0.911	12.323	22.890	22.890	0.000	0.000	0.000	0.000
12	D	13	ASP	-1	-0.790	-0.865	13.502	-19.188	-19.188	0.000	0.000	0.000	0.000
13	D	14	VAL	0	-0.008	-0.019	15.768	1.318	1.318	0.000	0.000	0.000	0.000
14	D	15	PHE	0	-0.004	0.016	17.943	0.950	0.950	0.000	0.000	0.000	0.000
15	D	16	ILE	0	0.027	0.017	19.854	0.207	0.207	0.000	0.000	0.000	0.000
16	D	17	ASP	-1	-0.756	-0.847	23.456	-11.923	-11.923	0.000	0.000	0.000	0.000
17	D	18	SER	0	0.042	0.004	25.076	0.584	0.584	0.000	0.000	0.000	0.000
18	D	19	THR	0	-0.058	-0.044	27.880	0.452	0.452	0.000	0.000	0.000	0.000
19	D	20	LYS	1	0.840	0.906	26.011	12.147	12.147	0.000	0.000	0.000	0.000
20	D	21	LEU	0	0.030	0.022	27.952	-0.158	-0.158	0.000	0.000	0.000	0.000
21	D	22	GLN	0	0.019	0.006	28.747	-0.107	-0.107	0.000	0.000	0.000	0.000
22	D	23	TYR	0	0.015	0.012	22.194	-0.023	-0.023	0.000	0.000	0.000	0.000
23	D	24	GLU	-1	-0.768	-0.873	22.884	-14.205	-14.205	0.000	0.000	0.000	0.000
24	D	25	ALA	0	0.019	0.014	24.175	-0.398	-0.398	0.000	0.000	0.000	0.000
25	D	26	ALA	0	-0.002	0.000	25.444	-0.131	-0.131	0.000	0.000	0.000	0.000
26	D	27	ASN	0	-0.036	-0.027	20.326	-0.358	-0.358	0.000	0.000	0.000	0.000
27	D	28	ASN	0	0.025	0.009	20.738	-0.881	-0.881	0.000	0.000	0.000	0.000
28	D	29	VAL	0	-0.005	0.003	20.447	-0.382	-0.382	0.000	0.000	0.000	0.000
29	D	30	MET	0	0.012	0.005	19.232	-0.319	-0.319	0.000	0.000	0.000	0.000
30	D	31	LEU	0	-0.009	0.005	15.964	-0.700	-0.700	0.000	0.000	0.000	0.000
31	D	32	TYR	0	0.036	0.019	15.631	-0.562	-0.562	0.000	0.000	0.000	0.000
32	D	33	SER	0	0.002	-0.001	16.629	-0.346	-0.346	0.000	0.000	0.000	0.000
33	D	34	LYS	1	0.785	0.883	11.478	20.840	20.840	0.000	0.000	0.000	0.000
34	D	35	TRP	0	0.029	-0.024	8.028	-0.963	-0.963	0.000	0.000	0.000	0.000
35	D	36	LEU	0	-0.002	0.017	12.624	-0.177	-0.177	0.000	0.000	0.000	0.000
36	D	37	ASN	0	-0.019	-0.027	13.602	0.392	0.392	0.000	0.000	0.000	0.000
37	D	38	LYS	1	0.817	0.924	6.739	25.504	25.504	0.000	0.000	0.000	0.000
38	D	39	HIS	0	0.071	0.040	10.137	0.761	0.761	0.000	0.000	0.000	0.000
39	D	40	SER	0	-0.030	-0.018	12.094	0.409	0.409	0.000	0.000	0.000	0.000
40	D	41	SER	0	-0.023	-0.028	10.247	0.486	0.486	0.000	0.000	0.000	0.000
41	D	42	ILE	0	0.013	0.008	7.032	0.253	0.253	0.000	0.000	0.000	0.000
42	D	43	LYS	1	0.903	0.947	10.343	14.143	14.143	0.000	0.000	0.000	0.000
43	D	44	LYS	1	0.944	0.985	14.020	14.540	14.540	0.000	0.000	0.000	0.000
44	D	45	GLU	-1	-0.808	-0.864	9.601	-15.952	-15.952	0.000	0.000	0.000	0.000
45	D	46	MET	0	-0.015	-0.003	11.604	0.213	0.213	0.000	0.000	0.000	0.000
46	D	47	LEU	0	-0.001	0.005	13.737	0.535	0.535	0.000	0.000	0.000	0.000
47	D	48	ARG	1	0.798	0.861	12.811	15.581	15.581	0.000	0.000	0.000	0.000
48	D	49	ILE	0	0.049	0.027	11.611	0.396	0.396	0.000	0.000	0.000	0.000
49	D	50	GLU	-1	-0.827	-0.900	16.161	-11.877	-11.877	0.000	0.000	0.000	0.000
50	D	51	ALA	0	-0.058	-0.034	19.163	0.525	0.525	0.000	0.000	0.000	0.000
51	D	52	GLN	0	-0.010	-0.016	16.796	0.027	0.027	0.000	0.000	0.000	0.000
52	D	53	LYS	1	0.838	0.905	19.589	12.339	12.339	0.000	0.000	0.000	0.000
53	D	54	LYS	1	0.873	0.932	21.281	10.540	10.540	0.000	0.000	0.000	0.000
54	D	55	VAL	0	0.012	0.025	23.873	0.345	0.345	0.000	0.000	0.000	0.000
55	D	56	ALA	0	-0.037	-0.004	25.684	0.377	0.377	0.000	0.000	0.000	0.000
56	D	96	VAL	0	0.007	-0.017	17.830	0.136	0.136	0.000	0.000	0.000	0.000
57	D	97	ASP	-1	-0.812	-0.871	13.094	-18.551	-18.551	0.000	0.000	0.000	0.000
58	D	98	THR	0	0.009	-0.006	10.694	0.559	0.559	0.000	0.000	0.000	0.000
59	D	99	SER	0	-0.041	-0.043	9.559	-1.383	-1.383	0.000	0.000	0.000	0.000
60	D	100	LEU	0	-0.034	-0.012	9.864	-0.593	-0.593	0.000	0.000	0.000	0.000
61	D	101	GLN	0	0.053	0.015	12.000	-0.274	-0.274	0.000	0.000	0.000	0.000
62	D	102	TYR	0	0.032	0.023	2.691	-2.631	-1.129	0.924	-0.984	-1.442	-0.008
63	D	103	TRP	0	0.035	-0.004	6.325	-0.992	-0.992	0.000	0.000	0.000	0.000
64	D	104	GLY	0	0.042	0.021	8.714	0.153	0.153	0.000	0.000	0.000	0.000
65	D	105	ILE	0	0.030	0.021	8.086	0.039	0.039	0.000	0.000	0.000	0.000
66	D	106	LEU	0	-0.019	-0.003	3.533	-1.376	-0.721	0.049	-0.238	-0.466	0.001
67	D	107	LEU	0	-0.006	0.004	7.428	0.147	0.147	0.000	0.000	0.000	0.000
68	D	108	ASP	-1	-0.877	-0.929	10.739	-16.182	-16.182	0.000	0.000	0.000	0.000
69	D	109	PHE	0	-0.025	-0.010	8.365	-0.019	-0.019	0.000	0.000	0.000	0.000
70	D	110	CYS	0	-0.039	-0.030	8.261	0.120	0.120	0.000	0.000	0.000	0.000
71	D	111	SER	0	-0.054	-0.037	10.944	1.231	1.231	0.000	0.000	0.000	0.000
72	D	112	GLY	0	0.035	0.019	14.011	0.824	0.824	0.000	0.000	0.000	0.000
73	D	113	ALA	0	-0.009	-0.004	11.681	0.520	0.520	0.000	0.000	0.000	0.000
74	D	114	LEU	0	-0.040	-0.022	13.834	0.785	0.785	0.000	0.000	0.000	0.000
75	D	115	ASP	-1	-0.925	-0.955	16.374	-12.733	-12.733	0.000	0.000	0.000	0.000
76	D	116	ALA	0	0.023	0.013	16.400	0.591	0.591	0.000	0.000	0.000	0.000
77	D	117	ILE	0	-0.011	-0.007	14.740	0.517	0.517	0.000	0.000	0.000	0.000
78	D	118	LYS	1	0.917	0.961	18.854	12.656	12.656	0.000	0.000	0.000	0.000
79	D	119	SER	0	-0.002	0.002	21.639	0.698	0.698	0.000	0.000	0.000	0.000
80	D	120	ARG	1	0.781	0.881	19.480	15.021	15.021	0.000	0.000	0.000	0.000
81	D	121	GLY	0	0.026	0.011	22.645	0.389	0.389	0.000	0.000	0.000	0.000
82	D	122	PHE	0	-0.033	-0.023	24.824	0.495	0.495	0.000	0.000	0.000	0.000
83	D	123	ALA	0	0.021	0.016	25.445	0.402	0.402	0.000	0.000	0.000	0.000
84	D	124	ILE	0	-0.015	-0.012	24.135	0.332	0.332	0.000	0.000	0.000	0.000
85	D	125	LYS	1	0.811	0.887	28.078	9.080	9.080	0.000	0.000	0.000	0.000
86	D	126	HIS	0	0.048	0.011	29.708	0.447	0.447	0.000	0.000	0.000	0.000
87	D	127	ILE	0	0.018	0.008	27.881	0.270	0.270	0.000	0.000	0.000	0.000
88	D	128	GLN	0	-0.027	-0.020	32.215	0.050	0.050	0.000	0.000	0.000	0.000
89	D	129	ASP	-1	-0.809	-0.881	34.331	-8.387	-8.387	0.000	0.000	0.000	0.000
90	D	130	MET	0	-0.023	-0.015	32.921	0.143	0.143	0.000	0.000	0.000	0.000
91	D	131	ARG	1	0.841	0.914	31.334	10.005	10.005	0.000	0.000	0.000	0.000
92	D	132	ALA	0	-0.047	-0.015	37.848	0.177	0.177	0.000	0.000	0.000	0.000
93	D	133	PHE	0	-0.042	-0.008	40.077	0.238	0.238	0.000	0.000	0.000	0.000
94	D	134	GLU	-1	-0.942	-0.965	39.042	-7.795	-7.795	0.000	0.000	0.000	0.000
95	D	135	ALA	0	-0.050	-0.023	42.042	0.034	0.034	0.000	0.000	0.000	0.000
96	D	136	GLY	0	-0.025	-0.007	44.561	0.122	0.122	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ARG)