FMO DATABASE

FMODB ID: ZVNGN

Calculation Name: 4FI5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FI5

Chain ID: A

ChEMBL ID:

UniProt ID: P05133

Base Structure: X-ray

Registration Date: 2023-09-22

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-406394.676754
FMO2-HF: Nuclear repulsion	377439.229219
FMO2-HF: Total energy	-28955.447535
FMO2-MP2: Total energy	-29039.788699

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:0:SER)

Summations of interaction energy for fragment #1(A:0: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.
-0.757	0.693	-0.017	-0.644	-0.788	0.002

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.017

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	A	2	THR	0	0.025	-0.023	3.842	2.411	3.757	-0.016	-0.626	-0.703	0.002
4	A	3	MET	0	0.028	0.012	6.749	0.404	0.404	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.878	-0.946	9.521	0.550	0.550	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.875	-0.917	6.563	-1.196	-1.196	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.010	0.024	7.263	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.016	-0.007	9.102	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	8	ARG	1	0.899	0.952	10.788	-0.132	-0.132	0.000	0.000	0.000	0.000
10	A	9	GLU	-1	-0.781	-0.871	9.499	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	10	ILE	0	-0.011	-0.002	12.097	-0.082	-0.082	0.000	0.000	0.000	0.000
12	A	11	ASN	0	0.013	0.006	14.174	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.008	0.002	14.962	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	13	HIS	0	-0.046	-0.038	12.652	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.789	-0.893	17.148	0.297	0.297	0.000	0.000	0.000	0.000
16	A	15	GLY	0	0.014	0.009	19.876	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	16	GLN	0	-0.040	-0.032	15.798	-0.026	-0.026	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.005	0.019	21.155	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.004	0.001	22.760	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.044	-0.026	23.481	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	20	ALA	0	-0.001	-0.007	23.760	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.942	0.960	24.493	-0.143	-0.143	0.000	0.000	0.000	0.000
23	A	22	GLN	0	-0.009	0.003	28.466	0.005	0.005	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.919	0.955	25.861	0.024	0.024	0.000	0.000	0.000	0.000
25	A	24	VAL	0	0.013	0.017	28.805	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	25	ARG	1	0.917	0.966	31.103	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.858	-0.917	33.948	0.008	0.008	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.029	-0.013	33.260	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.847	-0.937	34.948	0.039	0.039	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.913	0.955	37.317	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	30	GLN	0	-0.046	-0.012	37.909	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.007	-0.011	38.309	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.956	-0.979	40.252	0.024	0.024	0.000	0.000	0.000	0.000
34	A	33	LYS	1	0.788	0.902	42.344	0.008	0.008	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.960	-0.995	43.387	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	35	PRO	0	0.013	0.034	42.322	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.778	-0.902	41.371	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	37	GLU	-1	-0.815	-0.905	40.143	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	LEU	0	-0.049	-0.024	37.204	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	39	ASN	0	-0.010	-0.004	36.547	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.847	0.915	36.612	0.002	0.002	0.000	0.000	0.000	0.000
42	A	41	ARG	1	0.846	0.916	31.491	0.039	0.039	0.000	0.000	0.000	0.000
43	A	42	THR	0	-0.039	-0.023	32.210	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	43	LEU	0	-0.005	0.003	31.617	0.000	0.000	0.000	0.000	0.000	0.000
45	A	44	THR	0	0.038	0.022	30.893	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	ASP	-1	-0.839	-0.907	28.122	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	46	ARG	1	0.843	0.917	27.023	0.028	0.028	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.854	-0.938	27.106	0.046	0.046	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.016	0.012	25.884	0.015	0.015	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.036	-0.018	22.126	0.009	0.009	0.000	0.000	0.000	0.000
51	A	50	ALA	0	0.026	0.015	22.096	0.013	0.013	0.000	0.000	0.000	0.000
52	A	51	VAL	0	-0.018	-0.002	22.805	0.026	0.026	0.000	0.000	0.000	0.000
53	A	52	SER	0	-0.044	-0.030	19.163	0.020	0.020	0.000	0.000	0.000	0.000
54	A	53	ILE	0	0.006	-0.007	18.051	0.029	0.029	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.009	-0.009	18.068	0.012	0.012	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.030	0.022	18.253	0.046	0.046	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.861	0.929	9.927	-0.174	-0.174	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.025	-0.023	13.748	0.110	0.110	0.000	0.000	0.000	0.000
59	A	58	ASP	-1	-0.880	-0.936	15.014	0.427	0.427	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.842	-0.901	10.714	1.021	1.021	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.047	-0.014	9.065	0.187	0.187	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.866	0.905	11.088	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.885	0.953	12.866	-0.623	-0.623	0.000	0.000	0.000	0.000
64	A	63	GLN	0	-0.021	-0.030	6.589	0.633	0.633	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.020	-0.016	9.911	0.220	0.220	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.003	-0.008	11.258	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.880	-0.943	11.261	1.001	1.001	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.784	0.895	4.610	-4.962	-4.858	-0.001	-0.018	-0.085	0.000
69	A	68	ILE	0	-0.051	-0.014	11.215	-0.089	-0.089	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.028	-0.005	14.549	-0.084	-0.084	0.000	0.000	0.000	0.000
71	A	70	THR	0	-0.075	-0.043	10.622	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:SER)